Molecule SMILES: CC1OC11CC=CC1O
Rotational constants A, B, C (GHz): 2.59272, 1.42938, 1.12231
Dipole moment mu (Debye): 2.7291
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1149.1153
Zero-point vibrational energy (Hartree): 0.158356
Internal energy at 0 K (Hartree): -423.019165
Internal energy at 298.15 K (Hartree): -423.010453
Enthalpy at 298.15 K (Hartree): -423.009509
Free energy at 298.15 K (Hartree): -423.05271
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1857.3469463571
Atomization energy at 298.15 K (kcal/mol): -1868.766982648
Atomization enthalpy at 298.15 K (kcal/mol): -1879.435890666
Atomization free energy at 298.15 K (kcal/mol): -1728.885813913