Molecule SMILES: NC1(CC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.42758, 1.63073, 1.34901
Dipole moment mu (Debye): 5.3207
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 935.0908
Zero-point vibrational energy (Hartree): 0.131897
Internal energy at 0 K (Hartree): -417.075445
Internal energy at 298.15 K (Hartree): -417.067558
Enthalpy at 298.15 K (Hartree): -417.066613
Free energy at 298.15 K (Hartree): -417.107426
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1499.302861137
Atomization energy at 298.15 K (kcal/mol): -1508.5730515941
Atomization enthalpy at 298.15 K (kcal/mol): -1517.462971597
Atomization free energy at 298.15 K (kcal/mol): -1391.742170956