Molecule SMILES: O=CC1OC1C#C
Rotational constants A, B, C (GHz): 4.67602, 1.97267, 1.5113
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 54.08
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 757.3833
Zero-point vibrational energy (Hartree): 0.075445
Internal energy at 0 K (Hartree): -343.19541
Internal energy at 298.15 K (Hartree): -343.188627
Enthalpy at 298.15 K (Hartree): -343.187683
Free energy at 298.15 K (Hartree): -343.226442
Heat capacity at 298.15 K (cal/mol K): 23.635
Atomization energy at 0 K (kcal/mol): -1149.1572317
Atomization energy at 298.15 K (kcal/mol): -1154.678055882
Atomization enthalpy at 298.15 K (kcal/mol): -1160.604250878
Atomization free energy at 298.15 K (kcal/mol): -1077.4862912651