Molecule SMILES: OC(CCC1CC1)C=O
Rotational constants A, B, C (GHz): 4.99866, 0.61343, 0.572
Dipole moment mu (Debye): 2.176
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1927.1319
Zero-point vibrational energy (Hartree): 0.18048
Internal energy at 0 K (Hartree): -424.223581
Internal energy at 298.15 K (Hartree): -424.213637
Enthalpy at 298.15 K (Hartree): -424.212693
Free energy at 298.15 K (Hartree): -424.259711
Heat capacity at 298.15 K (cal/mol K): 35.865
Atomization energy at 0 K (kcal/mol): -1985.2772061871
Atomization energy at 298.15 K (kcal/mol): -1997.7012568781
Atomization enthalpy at 298.15 K (kcal/mol): -2009.556156906
Atomization free energy at 298.15 K (kcal/mol): -1845.067222736