Molecule SMILES: CC1=CC2CC(C1)C2O
Rotational constants A, B, C (GHz): 2.55362, 1.49187, 1.37915
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1084.3251
Zero-point vibrational energy (Hartree): 0.184425
Internal energy at 0 K (Hartree): -387.097959
Internal energy at 298.15 K (Hartree): -387.089952
Enthalpy at 298.15 K (Hartree): -387.089008
Free energy at 298.15 K (Hartree): -387.129887
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -2043.1241233521
Atomization energy at 298.15 K (kcal/mol): -2056.7642864851
Atomization enthalpy at 298.15 K (kcal/mol): -2068.619186513
Atomization free energy at 298.15 K (kcal/mol): -1900.5333707551