Molecule SMILES: OC1(CC[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.52905, 1.55386, 1.27125
Dipole moment mu (Debye): 4.8767
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1040.3221
Zero-point vibrational energy (Hartree): 0.149623
Internal energy at 0 K (Hartree): -476.266282
Internal energy at 298.15 K (Hartree): -476.258315
Enthalpy at 298.15 K (Hartree): -476.257371
Free energy at 298.15 K (Hartree): -476.298809
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1727.1350638031
Atomization energy at 298.15 K (kcal/mol): -1738.1327865371
Atomization enthalpy at 298.15 K (kcal/mol): -1748.20869855
Atomization free energy at 298.15 K (kcal/mol): -1604.1564774921