Molecule SMILES: OCC12CC(O1)C2C=O
Rotational constants A, B, C (GHz): 2.82178, 1.2126, 1.00255
Dipole moment mu (Debye): 2.184
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1192.4756
Zero-point vibrational energy (Hartree): 0.134098
Internal energy at 0 K (Hartree): -458.892698
Internal energy at 298.15 K (Hartree): -458.884259
Enthalpy at 298.15 K (Hartree): -458.883315
Free energy at 298.15 K (Hartree): -458.926272
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1641.6545328051
Atomization energy at 298.15 K (kcal/mol): -1651.4681460561
Atomization enthalpy at 298.15 K (kcal/mol): -1660.951062064
Atomization free energy at 298.15 K (kcal/mol): -1526.326536222