Molecule SMILES: OC1COC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.55211, 1.51352, 1.24755
Dipole moment mu (Debye): 4.2897
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1041.0938
Zero-point vibrational energy (Hartree): 0.135758
Internal energy at 0 K (Hartree): -458.946919
Internal energy at 298.15 K (Hartree): -458.938875
Enthalpy at 298.15 K (Hartree): -458.937931
Free energy at 298.15 K (Hartree): -458.979886
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1675.6786982941
Atomization energy at 298.15 K (kcal/mol): -1685.7401776
Atomization enthalpy at 298.15 K (kcal/mol): -1695.223093608
Atomization free energy at 298.15 K (kcal/mol): -1559.969803748