Molecule SMILES: OC1C2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.73653, 1.88003, 1.41155
Dipole moment mu (Debye): 3.0526
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 931.8114
Zero-point vibrational energy (Hartree): 0.137616
Internal energy at 0 K (Hartree): -421.822943
Internal energy at 298.15 K (Hartree): -421.816002
Enthalpy at 298.15 K (Hartree): -421.815058
Free energy at 298.15 K (Hartree): -421.854128
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1734.5584952731
Atomization energy at 298.15 K (kcal/mol): -1745.3127445151
Atomization enthalpy at 298.15 K (kcal/mol): -1754.795660523
Atomization free energy at 298.15 K (kcal/mol): -1617.987403361