Molecule SMILES: CC1=C2C3CC3C2OC1
Rotational constants A, B, C (GHz): 2.80121, 1.64933, 1.20821
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1072.0541
Zero-point vibrational energy (Hartree): 0.1599
Internal energy at 0 K (Hartree): -385.837856
Internal energy at 298.15 K (Hartree): -385.830106
Enthalpy at 298.15 K (Hartree): -385.829162
Free energy at 298.15 K (Hartree): -385.869994
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1880.2497698391
Atomization energy at 298.15 K (kcal/mol): -1892.2740972971
Atomization enthalpy at 298.15 K (kcal/mol): -1902.943005315
Atomization free energy at 298.15 K (kcal/mol): -1751.1617559041