Molecule SMILES: OC1CC(CC#C)C1O
Rotational constants A, B, C (GHz): 3.58481, 0.92666, 0.81329
Dipole moment mu (Debye): 1.32
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1413.4477
Zero-point vibrational energy (Hartree): 0.157227
Internal energy at 0 K (Hartree): -422.97555
Internal energy at 298.15 K (Hartree): -422.965905
Enthalpy at 298.15 K (Hartree): -422.964961
Free energy at 298.15 K (Hartree): -423.010458
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -1829.9781413221
Atomization energy at 298.15 K (kcal/mol): -1840.8127117161
Atomization enthalpy at 298.15 K (kcal/mol): -1851.481619734
Atomization free energy at 298.15 K (kcal/mol): -1702.3723036451