Molecule SMILES: OC12CC1(CC2=O)C#N
Rotational constants A, B, C (GHz): 2.74053, 1.37692, 1.18154
Dipole moment mu (Debye): 2.749
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1046.7911
Zero-point vibrational energy (Hartree): 0.100084
Internal energy at 0 K (Hartree): -436.686433
Internal energy at 298.15 K (Hartree): -436.678472
Enthalpy at 298.15 K (Hartree): -436.677528
Free energy at 298.15 K (Hartree): -436.719245
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1500.6356902531
Atomization energy at 298.15 K (kcal/mol): -1508.0835945741
Atomization enthalpy at 298.15 K (kcal/mol): -1515.787522567
Atomization free energy at 298.15 K (kcal/mol): -1404.8338912231