Molecule SMILES: C1C2OC(C12)C1COC1
Rotational constants A, B, C (GHz): 4.57353, 1.0611, 1.04756
Dipole moment mu (Debye): 2.9702
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1205.7727
Zero-point vibrational energy (Hartree): 0.159699
Internal energy at 0 K (Hartree): -422.95144
Internal energy at 298.15 K (Hartree): -422.943603
Enthalpy at 298.15 K (Hartree): -422.942659
Free energy at 298.15 K (Hartree): -422.984507
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1814.8488993321
Atomization energy at 298.15 K (kcal/mol): -1826.8180059981
Atomization enthalpy at 298.15 K (kcal/mol): -1837.486914016
Atomization free energy at 298.15 K (kcal/mol): -1686.0878175861