Molecule SMILES: OC1COC2CC1CO2
Rotational constants A, B, C (GHz): 2.61377, 1.74254, 1.45543
Dipole moment mu (Debye): 1.9691
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 965.44
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -460.173213
Internal energy at 298.15 K (Hartree): -460.165941
Enthalpy at 298.15 K (Hartree): -460.164997
Free energy at 298.15 K (Hartree): -460.204549
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1817.3376000261
Atomization energy at 298.15 K (kcal/mol): -1829.660621768
Atomization enthalpy at 298.15 K (kcal/mol): -1840.3295297861
Atomization free energy at 298.15 K (kcal/mol): -1687.234276529