Molecule SMILES: CC1(C)C2CC2N1C=O
Rotational constants A, B, C (GHz): 2.25911, 1.61681, 1.28025
Dipole moment mu (Debye): 3.9761
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1092.0735
Zero-point vibrational energy (Hartree): 0.169616
Internal energy at 0 K (Hartree): -403.145351
Internal energy at 298.15 K (Hartree): -403.13633
Enthalpy at 298.15 K (Hartree): -403.135386
Free energy at 298.15 K (Hartree): -403.178868
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1924.2588585361
Atomization energy at 298.15 K (kcal/mol): -1936.3735472901
Atomization enthalpy at 298.15 K (kcal/mol): -1947.635451313
Atomization free energy at 298.15 K (kcal/mol): -1789.0425917071