Molecule SMILES: OC12CC1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.03892, 1.71498, 1.15721
Dipole moment mu (Debye): 3.6818
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1067.8207
Zero-point vibrational energy (Hartree): 0.109912
Internal energy at 0 K (Hartree): -420.572747
Internal energy at 298.15 K (Hartree): -420.564356
Enthalpy at 298.15 K (Hartree): -420.563412
Free energy at 298.15 K (Hartree): -420.605708
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1577.900873423
Atomization energy at 298.15 K (kcal/mol): -1585.968129127
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2650531251
Atomization free energy at 298.15 K (kcal/mol): -1475.815199267