Molecule SMILES: OC1C2OC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.50014, 1.99473, 1.58115
Dipole moment mu (Debye): 1.4512
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 871.6333
Zero-point vibrational energy (Hartree): 0.113551
Internal energy at 0 K (Hartree): -457.76206
Internal energy at 298.15 K (Hartree): -457.755154
Enthalpy at 298.15 K (Hartree): -457.75421
Free energy at 298.15 K (Hartree): -457.793255
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1560.0206319771
Atomization energy at 298.15 K (kcal/mol): -1569.019111037
Atomization enthalpy at 298.15 K (kcal/mol): -1577.316035035
Atomization free energy at 298.15 K (kcal/mol): -1456.570753255