Molecule SMILES: CC1C2C3OC(C23)C1C
Rotational constants A, B, C (GHz): 2.52227, 1.84849, 1.46707
Dipole moment mu (Debye): 1.6409
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1002.6261
Zero-point vibrational energy (Hartree): 0.183862
Internal energy at 0 K (Hartree): -387.061697
Internal energy at 298.15 K (Hartree): -387.053894
Enthalpy at 298.15 K (Hartree): -387.05295
Free energy at 298.15 K (Hartree): -387.093481
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -2020.369391994
Atomization energy at 298.15 K (kcal/mol): -2034.1375669631
Atomization enthalpy at 298.15 K (kcal/mol): -2045.992466991
Atomization free energy at 298.15 K (kcal/mol): -1877.688278101