Molecule SMILES: OC1C2CC(C#N)C12O
Rotational constants A, B, C (GHz): 2.22316, 1.55003, 1.38293
Dipole moment mu (Debye): 2.9159
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1013.5063
Zero-point vibrational energy (Hartree): 0.123483
Internal energy at 0 K (Hartree): -437.859042
Internal energy at 298.15 K (Hartree): -437.850561
Enthalpy at 298.15 K (Hartree): -437.849617
Free energy at 298.15 K (Hartree): -437.89188
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1608.6067713201
Atomization energy at 298.15 K (kcal/mol): -1617.5054764491
Atomization enthalpy at 298.15 K (kcal/mol): -1626.395396452
Atomization free energy at 298.15 K (kcal/mol): -1499.4503257521