Molecule SMILES: OC1C2CC2(C#C)C1=O
Rotational constants A, B, C (GHz): 3.20386, 1.3174, 1.04079
Dipole moment mu (Debye): 2.0432
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1116.2407
Zero-point vibrational energy (Hartree): 0.110339
Internal energy at 0 K (Hartree): -420.575102
Internal energy at 298.15 K (Hartree): -420.566656
Enthalpy at 298.15 K (Hartree): -420.565711
Free energy at 298.15 K (Hartree): -420.608135
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1579.3786571181
Atomization energy at 298.15 K (kcal/mol): -1587.4113998271
Atomization enthalpy at 298.15 K (kcal/mol): -1595.707696316
Atomization free energy at 298.15 K (kcal/mol): -1477.33816361