Molecule SMILES: CC(=O)C12CC1COC2
Rotational constants A, B, C (GHz): 3.10844, 1.33785, 1.08709
Dipole moment mu (Debye): 1.4533
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1146.6721
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -423.042402
Internal energy at 298.15 K (Hartree): -423.033992
Enthalpy at 298.15 K (Hartree): -423.033048
Free energy at 298.15 K (Hartree): -423.075755
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1871.9283729901
Atomization energy at 298.15 K (kcal/mol): -1883.537916999
Atomization enthalpy at 298.15 K (kcal/mol): -1894.206825017
Atomization free energy at 298.15 K (kcal/mol): -1743.346758818