Molecule SMILES: OC12COC1C1(CO1)C2
Rotational constants A, B, C (GHz): 3.11612, 1.43708, 1.18069
Dipole moment mu (Debye): 3.4469
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1055.341
Zero-point vibrational energy (Hartree): 0.134571
Internal energy at 0 K (Hartree): -458.891851
Internal energy at 298.15 K (Hartree): -458.883974
Enthalpy at 298.15 K (Hartree): -458.88303
Free energy at 298.15 K (Hartree): -458.924446
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1641.1230326821
Atomization energy at 298.15 K (kcal/mol): -1651.2893059911
Atomization enthalpy at 298.15 K (kcal/mol): -1660.772221999
Atomization free energy at 298.15 K (kcal/mol): -1525.180704788