Molecule SMILES: CC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.81409, 2.14906, 1.65234
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 863.4848
Zero-point vibrational energy (Hartree): 0.153207
Internal energy at 0 K (Hartree): -347.783803
Internal energy at 298.15 K (Hartree): -347.775958
Enthalpy at 298.15 K (Hartree): -347.775014
Free energy at 298.15 K (Hartree): -347.816233
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1750.17907681
Atomization energy at 298.15 K (kcal/mol): -1761.2546106601
Atomization enthalpy at 298.15 K (kcal/mol): -1771.331150182
Atomization free energy at 298.15 K (kcal/mol): -1630.4014139081