Molecule SMILES: CC1C2OCC2C=C1C
Rotational constants A, B, C (GHz): 2.63841, 1.5727, 1.15412
Dipole moment mu (Debye): 1.5769
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1139.5915
Zero-point vibrational energy (Hartree): 0.183245
Internal energy at 0 K (Hartree): -387.094938
Internal energy at 298.15 K (Hartree): -387.086398
Enthalpy at 298.15 K (Hartree): -387.085453
Free energy at 298.15 K (Hartree): -387.127856
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -2041.2284186631
Atomization energy at 298.15 K (kcal/mol): -2054.534119499
Atomization enthalpy at 298.15 K (kcal/mol): -2066.388392018
Atomization free energy at 298.15 K (kcal/mol): -1899.258899976