Molecule SMILES: CC12CC3C=CC1OC23
Rotational constants A, B, C (GHz): 2.80003, 1.92086, 1.6371
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 918.4656
Zero-point vibrational energy (Hartree): 0.160973
Internal energy at 0 K (Hartree): -385.856153
Internal energy at 298.15 K (Hartree): -385.849234
Enthalpy at 298.15 K (Hartree): -385.84829
Free energy at 298.15 K (Hartree): -385.886843
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1891.7313020121
Atomization energy at 298.15 K (kcal/mol): -1904.2770894491
Atomization enthalpy at 298.15 K (kcal/mol): -1914.945997467
Atomization free energy at 298.15 K (kcal/mol): -1761.7346550451