Molecule SMILES: CC1CC2OC1C=C2C
Rotational constants A, B, C (GHz): 2.58324, 1.51279, 1.37594
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1088.6586
Zero-point vibrational energy (Hartree): 0.183957
Internal energy at 0 K (Hartree): -387.103137
Internal energy at 298.15 K (Hartree): -387.094985
Enthalpy at 298.15 K (Hartree): -387.094041
Free energy at 298.15 K (Hartree): -387.135433
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -2046.3733649541
Atomization energy at 298.15 K (kcal/mol): -2059.9225392821
Atomization enthalpy at 298.15 K (kcal/mol): -2071.77743931
Atomization free energy at 298.15 K (kcal/mol): -1904.013535669