Molecule SMILES: CC(O)C12CC1COC2
Rotational constants A, B, C (GHz): 3.11703, 1.2458, 1.05055
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1210.8638
Zero-point vibrational energy (Hartree): 0.182764
Internal energy at 0 K (Hartree): -424.218521
Internal energy at 298.15 K (Hartree): -424.209672
Enthalpy at 298.15 K (Hartree): -424.208727
Free energy at 298.15 K (Hartree): -424.251826
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -1982.1020106471
Atomization energy at 298.15 K (kcal/mol): -1995.2131836931
Atomization enthalpy at 298.15 K (kcal/mol): -2007.067456212
Atomization free energy at 298.15 K (kcal/mol): -1840.119314271