Molecule SMILES: CC12OC3C1OC23C=O
Rotational constants A, B, C (GHz): 2.75103, 1.48357, 1.37492
Dipole moment mu (Debye): 2.8673
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 990.4893
Zero-point vibrational energy (Hartree): 0.108906
Internal energy at 0 K (Hartree): -457.653742
Internal energy at 298.15 K (Hartree): -457.645894
Enthalpy at 298.15 K (Hartree): -457.64495
Free energy at 298.15 K (Hartree): -457.686271
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1492.0501121151
Atomization energy at 298.15 K (kcal/mol): -1500.457477697
Atomization enthalpy at 298.15 K (kcal/mol): -1508.754401695
Atomization free energy at 298.15 K (kcal/mol): -1389.437330399