Molecule SMILES: CC1C2C3C(O)C2C13C
Rotational constants A, B, C (GHz): 3.06816, 1.38882, 1.1548
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1145.9966
Zero-point vibrational energy (Hartree): 0.181255
Internal energy at 0 K (Hartree): -387.021732
Internal energy at 298.15 K (Hartree): -387.012826
Enthalpy at 298.15 K (Hartree): -387.011882
Free energy at 298.15 K (Hartree): -387.054757
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1995.290994809
Atomization energy at 298.15 K (kcal/mol): -2008.3670273511
Atomization enthalpy at 298.15 K (kcal/mol): -2020.221927379
Atomization free energy at 298.15 K (kcal/mol): -1853.3886195851