Molecule SMILES: OC1CC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.39178, 1.41205, 1.09006
Dipole moment mu (Debye): 4.548
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1113.4057
Zero-point vibrational energy (Hartree): 0.123771
Internal energy at 0 K (Hartree): -437.925552
Internal energy at 298.15 K (Hartree): -437.917117
Enthalpy at 298.15 K (Hartree): -437.916173
Free energy at 298.15 K (Hartree): -437.958995
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1650.3423949101
Atomization energy at 298.15 K (kcal/mol): -1659.2699654531
Atomization enthalpy at 298.15 K (kcal/mol): -1668.159885456
Atomization free energy at 298.15 K (kcal/mol): -1541.565592287