Molecule SMILES: OC12CC(=O)C1COC2
Rotational constants A, B, C (GHz): 2.30752, 1.76555, 1.2863
Dipole moment mu (Debye): 3.1132
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1006.5526
Zero-point vibrational energy (Hartree): 0.135282
Internal energy at 0 K (Hartree): -458.967294
Internal energy at 298.15 K (Hartree): -458.95937
Enthalpy at 298.15 K (Hartree): -458.958426
Free energy at 298.15 K (Hartree): -458.999982
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1688.4641941691
Atomization energy at 298.15 K (kcal/mol): -1698.600974555
Atomization enthalpy at 298.15 K (kcal/mol): -1708.083890563
Atomization free energy at 298.15 K (kcal/mol): -1572.580224612