Molecule SMILES: CC1C2OC11C=CCC21
Rotational constants A, B, C (GHz): 3.09345, 1.54642, 1.41272
Dipole moment mu (Debye): 2.2361
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1012.5164
Zero-point vibrational energy (Hartree): 0.159853
Internal energy at 0 K (Hartree): -385.797377
Internal energy at 298.15 K (Hartree): -385.790122
Enthalpy at 298.15 K (Hartree): -385.789178
Free energy at 298.15 K (Hartree): -385.828536
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1854.848833028
Atomization energy at 298.15 K (kcal/mol): -1867.183777441
Atomization enthalpy at 298.15 K (kcal/mol): -1877.852685459
Atomization free energy at 298.15 K (kcal/mol): -1725.146487782