Molecule SMILES: CC12OC(=O)C3C1OC23
Rotational constants A, B, C (GHz): 3.20697, 1.73176, 1.28984
Dipole moment mu (Debye): 2.5823
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 942.4146
Zero-point vibrational energy (Hartree): 0.112301
Internal energy at 0 K (Hartree): -457.735597
Internal energy at 298.15 K (Hartree): -457.728809
Enthalpy at 298.15 K (Hartree): -457.727864
Free energy at 298.15 K (Hartree): -457.766579
Heat capacity at 298.15 K (cal/mol K): 27.036
Atomization energy at 0 K (kcal/mol): -1543.4148613101
Atomization energy at 298.15 K (kcal/mol): -1552.4873864321
Atomization enthalpy at 298.15 K (kcal/mol): -1560.7836829211
Atomization free energy at 298.15 K (kcal/mol): -1439.831323171