Molecule SMILES: OC1CC=C2COC2C1
Rotational constants A, B, C (GHz): 3.53193, 1.25118, 0.97883
Dipole moment mu (Debye): 2.7739
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1194.3537
Zero-point vibrational energy (Hartree): 0.160649
Internal energy at 0 K (Hartree): -423.006269
Internal energy at 298.15 K (Hartree): -422.99843
Enthalpy at 298.15 K (Hartree): -422.997485
Free energy at 298.15 K (Hartree): -423.038401
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1849.254590293
Atomization energy at 298.15 K (kcal/mol): -1861.222441941
Atomization enthalpy at 298.15 K (kcal/mol): -1871.89072245
Atomization free energy at 298.15 K (kcal/mol): -1719.9067876321