Molecule SMILES: CC12NC1C(=O)C2(C)C
Rotational constants A, B, C (GHz): 2.13555, 1.66832, 1.35683
Dipole moment mu (Debye): 3.8783
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1080.5211
Zero-point vibrational energy (Hartree): 0.168694
Internal energy at 0 K (Hartree): -403.133806
Internal energy at 298.15 K (Hartree): -403.124355
Enthalpy at 298.15 K (Hartree): -403.123411
Free energy at 298.15 K (Hartree): -403.167291
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1917.014267131
Atomization energy at 298.15 K (kcal/mol): -1928.859127015
Atomization enthalpy at 298.15 K (kcal/mol): -1940.121031038
Atomization free energy at 298.15 K (kcal/mol): -1781.777920014