Molecule SMILES: OC1C2C3CC3C1C2=O
Rotational constants A, B, C (GHz): 2.73067, 1.7768, 1.40052
Dipole moment mu (Debye): 2.4337
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 946.1051
Zero-point vibrational energy (Hartree): 0.137288
Internal energy at 0 K (Hartree): -421.790459
Internal energy at 298.15 K (Hartree): -421.783322
Enthalpy at 298.15 K (Hartree): -421.782377
Free energy at 298.15 K (Hartree): -421.821669
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1714.1744929171
Atomization energy at 298.15 K (kcal/mol): -1724.805750395
Atomization enthalpy at 298.15 K (kcal/mol): -1734.288038894
Atomization free energy at 298.15 K (kcal/mol): -1597.61908873