Molecule SMILES: CC1CC1CC(N)=O
Rotational constants A, B, C (GHz): 4.45495, 1.10618, 0.95348
Dipole moment mu (Debye): 3.8478
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1235.8055
Zero-point vibrational energy (Hartree): 0.164661
Internal energy at 0 K (Hartree): -365.09053
Internal energy at 298.15 K (Hartree): -365.081271
Enthalpy at 298.15 K (Hartree): -365.080327
Free energy at 298.15 K (Hartree): -365.125233
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1793.7062385951
Atomization energy at 298.15 K (kcal/mol): -1804.7823999541
Atomization enthalpy at 298.15 K (kcal/mol): -1815.451935481
Atomization free energy at 298.15 K (kcal/mol): -1668.3613158451