Molecule SMILES: [NH3+]C1CC1C(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.66414, 1.20022, 1.09838
Dipole moment mu (Debye): 4.8709
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1178.3154
Zero-point vibrational energy (Hartree): 0.148653
Internal energy at 0 K (Hartree): -476.239872
Internal energy at 298.15 K (Hartree): -476.231272
Enthalpy at 298.15 K (Hartree): -476.230327
Free energy at 298.15 K (Hartree): -476.27371
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1710.5625511131
Atomization energy at 298.15 K (kcal/mol): -1721.1630606501
Atomization enthalpy at 298.15 K (kcal/mol): -1731.2383451541
Atomization free energy at 298.15 K (kcal/mol): -1588.4066291011