Molecule SMILES: CC1OC2COCC1O2
Rotational constants A, B, C (GHz): 2.40303, 1.88073, 1.65812
Dipole moment mu (Debye): 1.1147
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 936.6188
Zero-point vibrational energy (Hartree): 0.161584
Internal energy at 0 K (Hartree): -460.169107
Internal energy at 298.15 K (Hartree): -460.161818
Enthalpy at 298.15 K (Hartree): -460.160874
Free energy at 298.15 K (Hartree): -460.200482
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1814.7610480721
Atomization energy at 298.15 K (kcal/mol): -1827.0734021611
Atomization enthalpy at 298.15 K (kcal/mol): -1837.742310179
Atomization free energy at 298.15 K (kcal/mol): -1684.682197426