Molecule SMILES: OCC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.32083, 1.41553, 1.04638
Dipole moment mu (Debye): 1.7892
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1154.4847
Zero-point vibrational energy (Hartree): 0.134005
Internal energy at 0 K (Hartree): -458.919845
Internal energy at 298.15 K (Hartree): -458.911083
Enthalpy at 298.15 K (Hartree): -458.910138
Free energy at 298.15 K (Hartree): -458.953714
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1658.6895196281
Atomization energy at 298.15 K (kcal/mol): -1668.3004474721
Atomization enthalpy at 298.15 K (kcal/mol): -1677.7827359711
Atomization free energy at 298.15 K (kcal/mol): -1543.5466382001