Molecule SMILES: CC1C2CC3C2C1C3=O
Rotational constants A, B, C (GHz): 2.32713, 1.92281, 1.48794
Dipole moment mu (Debye): 3.1238
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 973.7644
Zero-point vibrational energy (Hartree): 0.160393
Internal energy at 0 K (Hartree): -385.872508
Internal energy at 298.15 K (Hartree): -385.86507
Enthalpy at 298.15 K (Hartree): -385.864126
Free energy at 298.15 K (Hartree): -385.904226
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1901.994211707
Atomization energy at 298.15 K (kcal/mol): -1914.2143219731
Atomization enthalpy at 298.15 K (kcal/mol): -1924.883229991
Atomization free energy at 298.15 K (kcal/mol): -1772.6426439921