Molecule SMILES: OC1C2OC1C2=O
Rotational constants A, B, C (GHz): 6.98835, 2.16774, 2.04542
Dipole moment mu (Debye): 1.4264
Isotropic polarizability alpha (Bohr^3): 47.13
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 615.7009
Zero-point vibrational energy (Hartree): 0.077569
Internal energy at 0 K (Hartree): -380.316551
Internal energy at 298.15 K (Hartree): -380.310966
Enthalpy at 298.15 K (Hartree): -380.310022
Free energy at 298.15 K (Hartree): -380.345831
Heat capacity at 298.15 K (cal/mol K): 21.045
Atomization energy at 0 K (kcal/mol): -1088.4984467061
Atomization energy at 298.15 K (kcal/mol): -1094.770399161
Atomization enthalpy at 298.15 K (kcal/mol): -1100.696594157
Atomization free energy at 298.15 K (kcal/mol): -1015.472086831