Molecule SMILES: OCC12CC(O)(C1)C2=O
Rotational constants A, B, C (GHz): 3.03333, 1.27385, 1.09161
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1130.5116
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -458.923024
Internal energy at 298.15 K (Hartree): -458.914093
Enthalpy at 298.15 K (Hartree): -458.913149
Free energy at 298.15 K (Hartree): -458.957066
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1660.6843707391
Atomization energy at 298.15 K (kcal/mol): -1670.189249562
Atomization enthalpy at 298.15 K (kcal/mol): -1679.67216557
Atomization free energy at 298.15 K (kcal/mol): -1545.650048368