Molecule SMILES: C1C(CO1)CC2COC2
Rotational constants A, B, C (GHz): 5.03853, 0.71044, 0.70694
Dipole moment mu (Debye): 0.0153
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1643.1972
Zero-point vibrational energy (Hartree): 0.182952
Internal energy at 0 K (Hartree): -424.175562
Internal energy at 298.15 K (Hartree): -424.166484
Enthalpy at 298.15 K (Hartree): -424.16554
Free energy at 298.15 K (Hartree): -424.211808
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1955.1448515161
Atomization energy at 298.15 K (kcal/mol): -1968.1123250011
Atomization enthalpy at 298.15 K (kcal/mol): -1979.967225029
Atomization free energy at 298.15 K (kcal/mol): -1815.007659109