Molecule SMILES: OC1(C=CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.20427, 1.61237, 1.41466
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1002.9236
Zero-point vibrational energy (Hartree): 0.110191
Internal energy at 0 K (Hartree): -420.608888
Internal energy at 298.15 K (Hartree): -420.600423
Enthalpy at 298.15 K (Hartree): -420.599479
Free energy at 298.15 K (Hartree): -420.642079
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1600.579676192
Atomization energy at 298.15 K (kcal/mol): -1608.60049623
Atomization enthalpy at 298.15 K (kcal/mol): -1616.897420228
Atomization free energy at 298.15 K (kcal/mol): -1498.6383291061