Molecule SMILES: OCC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.22169, 1.3172, 1.26158
Dipole moment mu (Debye): 2.7063
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1073.7701
Zero-point vibrational energy (Hartree): 0.162105
Internal energy at 0 K (Hartree): -460.163387
Internal energy at 298.15 K (Hartree): -460.155979
Enthalpy at 298.15 K (Hartree): -460.155035
Free energy at 298.15 K (Hartree): -460.195403
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1811.1716965921
Atomization energy at 298.15 K (kcal/mol): -1823.40937711
Atomization enthalpy at 298.15 K (kcal/mol): -1834.078285128
Atomization free energy at 298.15 K (kcal/mol): -1681.495079215