Molecule SMILES: O=C1OC2CC1C2C#C
Rotational constants A, B, C (GHz): 4.34893, 1.18005, 1.11917
Dipole moment mu (Debye): 3.9881
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1078.7828
Zero-point vibrational energy (Hartree): 0.113101
Internal energy at 0 K (Hartree): -420.60395
Internal energy at 298.15 K (Hartree): -420.596857
Enthalpy at 298.15 K (Hartree): -420.595913
Free energy at 298.15 K (Hartree): -420.635471
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1597.4810367501
Atomization energy at 298.15 K (kcal/mol): -1606.362799136
Atomization enthalpy at 298.15 K (kcal/mol): -1614.659723134
Atomization free energy at 298.15 K (kcal/mol): -1494.491749634