Molecule SMILES: OC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.72146, 2.03827, 1.34285
Dipole moment mu (Debye): 3.6254
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 900.3569
Zero-point vibrational energy (Hartree): 0.104243
Internal energy at 0 K (Hartree): -382.501292
Internal energy at 298.15 K (Hartree): -382.493325
Enthalpy at 298.15 K (Hartree): -382.492381
Free energy at 298.15 K (Hartree): -382.533826
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1436.910268776
Atomization energy at 298.15 K (kcal/mol): -1444.354408043
Atomization enthalpy at 298.15 K (kcal/mol): -1452.058963545
Atomization free energy at 298.15 K (kcal/mol): -1343.683766682