Molecule SMILES: CCC12CC(=O)C1CO2
Rotational constants A, B, C (GHz): 3.02543, 1.27795, 1.05591
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1188.043
Zero-point vibrational energy (Hartree): 0.157712
Internal energy at 0 K (Hartree): -423.017608
Internal energy at 298.15 K (Hartree): -423.008935
Enthalpy at 298.15 K (Hartree): -423.007991
Free energy at 298.15 K (Hartree): -423.05122
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -1856.3699148441
Atomization energy at 298.15 K (kcal/mol): -1867.8144239861
Atomization enthalpy at 298.15 K (kcal/mol): -1878.483332004
Atomization free energy at 298.15 K (kcal/mol): -1727.9508255031