Molecule SMILES: CC1=CC2(CC2)OC1
Rotational constants A, B, C (GHz): 4.83689, 1.48068, 1.26701
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1011.5959
Zero-point vibrational energy (Hartree): 0.153129
Internal energy at 0 K (Hartree): -347.800196
Internal energy at 298.15 K (Hartree): -347.792429
Enthalpy at 298.15 K (Hartree): -347.791485
Free energy at 298.15 K (Hartree): -347.832245
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1760.4658318471
Atomization energy at 298.15 K (kcal/mol): -1771.5903113991
Atomization enthalpy at 298.15 K (kcal/mol): -1781.666850921
Atomization free energy at 298.15 K (kcal/mol): -1640.4490880161