Molecule SMILES: CC1(CC1CC#N)C=O
Rotational constants A, B, C (GHz): 4.25085, 0.78389, 0.74884
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1508.822
Zero-point vibrational energy (Hartree): 0.14567
Internal energy at 0 K (Hartree): -401.968398
Internal energy at 298.15 K (Hartree): -401.958861
Enthalpy at 298.15 K (Hartree): -401.957917
Free energy at 298.15 K (Hartree): -402.003465
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1813.561878373
Atomization energy at 298.15 K (kcal/mol): -1823.5756669951
Atomization enthalpy at 298.15 K (kcal/mol): -1833.651579008
Atomization free energy at 298.15 K (kcal/mol): -1692.6892122661