Molecule SMILES: O=C1OCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.87199, 1.19228, 1.09106
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1101.8672
Zero-point vibrational energy (Hartree): 0.112606
Internal energy at 0 K (Hartree): -420.624255
Internal energy at 298.15 K (Hartree): -420.616664
Enthalpy at 298.15 K (Hartree): -420.61572
Free energy at 298.15 K (Hartree): -420.656358
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1610.2226069951
Atomization energy at 298.15 K (kcal/mol): -1618.791869899
Atomization enthalpy at 298.15 K (kcal/mol): -1627.088793897
Atomization free energy at 298.15 K (kcal/mol): -1507.598530117