Molecule SMILES: OC1C[NH2+]C(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.51045, 1.11633, 0.95168
Dipole moment mu (Debye): 4.5664
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1221.1584
Zero-point vibrational energy (Hartree): 0.149574
Internal energy at 0 K (Hartree): -476.260934
Internal energy at 298.15 K (Hartree): -476.252633
Enthalpy at 298.15 K (Hartree): -476.251689
Free energy at 298.15 K (Hartree): -476.294548
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1723.7791456711
Atomization energy at 298.15 K (kcal/mol): -1734.5672803991
Atomization enthalpy at 298.15 K (kcal/mol): -1744.6431924121
Atomization free energy at 298.15 K (kcal/mol): -1601.4826616431