Molecule SMILES: CC1CC2OC2C=C1C
Rotational constants A, B, C (GHz): 2.65677, 1.44823, 1.02656
Dipole moment mu (Debye): 2.3271
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1213.3873
Zero-point vibrational energy (Hartree): 0.183024
Internal energy at 0 K (Hartree): -387.092227
Internal energy at 298.15 K (Hartree): -387.083639
Enthalpy at 298.15 K (Hartree): -387.082695
Free energy at 298.15 K (Hartree): -387.12527
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -2039.527241764
Atomization energy at 298.15 K (kcal/mol): -2052.8028221681
Atomization enthalpy at 298.15 K (kcal/mol): -2064.657722196
Atomization free energy at 298.15 K (kcal/mol): -1897.636161702