Molecule SMILES: OC1C2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.64879, 1.87866, 1.46622
Dipole moment mu (Debye): 2.3999
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 925.5703
Zero-point vibrational energy (Hartree): 0.137525
Internal energy at 0 K (Hartree): -421.815164
Internal energy at 298.15 K (Hartree): -421.808044
Enthalpy at 298.15 K (Hartree): -421.8071
Free energy at 298.15 K (Hartree): -421.846798
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1729.6771027621
Atomization energy at 298.15 K (kcal/mol): -1740.319027893
Atomization enthalpy at 298.15 K (kcal/mol): -1749.801943901
Atomization free energy at 298.15 K (kcal/mol): -1613.387762391