Molecule SMILES: OC1C(O)C1OC1CC1
Rotational constants A, B, C (GHz): 3.02682, 1.15055, 1.04849
Dipole moment mu (Debye): 1.7882
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1222.1302
Zero-point vibrational energy (Hartree): 0.157885
Internal energy at 0 K (Hartree): -460.100585
Internal energy at 298.15 K (Hartree): -460.091724
Enthalpy at 298.15 K (Hartree): -460.09078
Free energy at 298.15 K (Hartree): -460.134338
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1771.7628763741
Atomization energy at 298.15 K (kcal/mol): -1783.088786315
Atomization enthalpy at 298.15 K (kcal/mol): -1793.757694333
Atomization free energy at 298.15 K (kcal/mol): -1643.17624213