Molecule SMILES: CC1(C)CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.35364, 1.23563, 1.16223
Dipole moment mu (Debye): 3.8022
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1151.8147
Zero-point vibrational energy (Hartree): 0.170806
Internal energy at 0 K (Hartree): -403.1663
Internal energy at 298.15 K (Hartree): -403.157675
Enthalpy at 298.15 K (Hartree): -403.156731
Free energy at 298.15 K (Hartree): -403.199213
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1937.404544577
Atomization energy at 298.15 K (kcal/mol): -1949.7677268951
Atomization enthalpy at 298.15 K (kcal/mol): -1961.029630918
Atomization free energy at 298.15 K (kcal/mol): -1801.8092623121