Molecule SMILES: CC1COC1CO
Rotational constants A, B, C (GHz): 4.28029, 2.04792, 1.5593
Dipole moment mu (Debye): 2.7308
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 818.1751
Zero-point vibrational energy (Hartree): 0.148384
Internal energy at 0 K (Hartree): -346.831172
Internal energy at 298.15 K (Hartree): -346.823604
Enthalpy at 298.15 K (Hartree): -346.82266
Free energy at 298.15 K (Hartree): -346.863037
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1547.075748816
Atomization energy at 298.15 K (kcal/mol): -1557.435294897
Atomization enthalpy at 298.15 K (kcal/mol): -1566.919465923
Atomization free energy at 298.15 K (kcal/mol): -1435.814638062