Molecule SMILES: OC1C2CC3C2C1C3=O
Rotational constants A, B, C (GHz): 2.43008, 1.93241, 1.52977
Dipole moment mu (Debye): 2.9985
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 920.325
Zero-point vibrational energy (Hartree): 0.136906
Internal energy at 0 K (Hartree): -421.799507
Internal energy at 298.15 K (Hartree): -421.792335
Enthalpy at 298.15 K (Hartree): -421.791391
Free energy at 298.15 K (Hartree): -421.831011
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1719.8521943491
Atomization energy at 298.15 K (kcal/mol): -1730.461489012
Atomization enthalpy at 298.15 K (kcal/mol): -1739.94440502
Atomization free energy at 298.15 K (kcal/mol): -1603.4812778081