Molecule SMILES: O=CCC1OC1C=O
Rotational constants A, B, C (GHz): 4.4772, 1.16458, 1.02914
Dipole moment mu (Debye): 3.7673
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1094.2552
Zero-point vibrational energy (Hartree): 0.10392
Internal energy at 0 K (Hartree): -419.662847
Internal energy at 298.15 K (Hartree): -419.654762
Enthalpy at 298.15 K (Hartree): -419.653818
Free energy at 298.15 K (Hartree): -419.696554
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1401.6116325081
Atomization energy at 298.15 K (kcal/mol): -1408.981098204
Atomization enthalpy at 298.15 K (kcal/mol): -1416.685653706
Atomization free energy at 298.15 K (kcal/mol): -1308.865174799