Molecule SMILES: CC1(CNC=[NH+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.54315, 1.45113, 1.37915
Dipole moment mu (Debye): 5.35
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1026.5645
Zero-point vibrational energy (Hartree): 0.137037
Internal energy at 0 K (Hartree): -455.200249
Internal energy at 298.15 K (Hartree): -455.191899
Enthalpy at 298.15 K (Hartree): -455.190955
Free energy at 298.15 K (Hartree): -455.233377
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1673.770443425
Atomization energy at 298.15 K (kcal/mol): -1683.639277468
Atomization enthalpy at 298.15 K (kcal/mol): -1693.122193476
Atomization free energy at 298.15 K (kcal/mol): -1557.8023876621