Molecule SMILES: CC1OCC2CC2C=C1
Rotational constants A, B, C (GHz): 2.8388, 1.44891, 1.13284
Dipole moment mu (Debye): 0.9678
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1159.665
Zero-point vibrational energy (Hartree): 0.18413
Internal energy at 0 K (Hartree): -387.083107
Internal energy at 298.15 K (Hartree): -387.074897
Enthalpy at 298.15 K (Hartree): -387.073953
Free energy at 298.15 K (Hartree): -387.1158
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -2033.804359684
Atomization energy at 298.15 K (kcal/mol): -2047.31713849
Atomization enthalpy at 298.15 K (kcal/mol): -2059.172038518
Atomization free energy at 298.15 K (kcal/mol): -1891.693651472