Molecule SMILES: CC1C2CC3C2C13C=O
Rotational constants A, B, C (GHz): 2.71443, 1.54823, 1.19943
Dipole moment mu (Debye): 3.0408
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1083.2099
Zero-point vibrational energy (Hartree): 0.159048
Internal energy at 0 K (Hartree): -385.855951
Internal energy at 298.15 K (Hartree): -385.84791
Enthalpy at 298.15 K (Hartree): -385.846966
Free energy at 298.15 K (Hartree): -385.888452
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1891.6045451941
Atomization energy at 298.15 K (kcal/mol): -1903.4462675331
Atomization enthalpy at 298.15 K (kcal/mol): -1914.115175551
Atomization free energy at 298.15 K (kcal/mol): -1762.744317026