Molecule SMILES: CC1=CC2C3C1CC23O
Rotational constants A, B, C (GHz): 3.967, 1.313, 1.18051
Dipole moment mu (Debye): 1.1271
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1098.4744
Zero-point vibrational energy (Hartree): 0.159576
Internal energy at 0 K (Hartree): -385.864899
Internal energy at 298.15 K (Hartree): -385.857066
Enthalpy at 298.15 K (Hartree): -385.856122
Free energy at 298.15 K (Hartree): -385.896659
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1897.219495726
Atomization energy at 298.15 K (kcal/mol): -1909.1917399371
Atomization enthalpy at 298.15 K (kcal/mol): -1919.860647955
Atomization free energy at 298.15 K (kcal/mol): -1767.8942833891