Molecule SMILES: CC1CC1(CC#N)C=O
Rotational constants A, B, C (GHz): 2.08672, 1.30121, 0.93595
Dipole moment mu (Debye): 4.4861
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1282.2844
Zero-point vibrational energy (Hartree): 0.145489
Internal energy at 0 K (Hartree): -401.967275
Internal energy at 298.15 K (Hartree): -401.957704
Enthalpy at 298.15 K (Hartree): -401.95676
Free energy at 298.15 K (Hartree): -402.002387
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1812.857185766
Atomization energy at 298.15 K (kcal/mol): -1822.8496390821
Atomization enthalpy at 298.15 K (kcal/mol): -1832.925551095
Atomization free energy at 298.15 K (kcal/mol): -1692.0127575641