Molecule SMILES: CC1OC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.4629, 1.76372, 1.56897
Dipole moment mu (Debye): 1.2834
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 998.6499
Zero-point vibrational energy (Hartree): 0.18553
Internal energy at 0 K (Hartree): -387.118385
Internal energy at 298.15 K (Hartree): -387.110892
Enthalpy at 298.15 K (Hartree): -387.109947
Free energy at 298.15 K (Hartree): -387.149846
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -2055.941622186
Atomization energy at 298.15 K (kcal/mol): -2069.904324945
Atomization enthalpy at 298.15 K (kcal/mol): -2081.758597464
Atomization free energy at 298.15 K (kcal/mol): -1913.057822886