Molecule SMILES: CC1OC2CC1C=C2C
Rotational constants A, B, C (GHz): 2.55411, 1.56985, 1.41109
Dipole moment mu (Debye): 1.2586
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1071.9049
Zero-point vibrational energy (Hartree): 0.183869
Internal energy at 0 K (Hartree): -387.104094
Internal energy at 298.15 K (Hartree): -387.096012
Enthalpy at 298.15 K (Hartree): -387.095068
Free energy at 298.15 K (Hartree): -387.136228
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -2046.973891067
Atomization energy at 298.15 K (kcal/mol): -2060.566991025
Atomization enthalpy at 298.15 K (kcal/mol): -2072.421891053
Atomization free energy at 298.15 K (kcal/mol): -1904.512405324