Molecule SMILES: COC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.74736, 1.18098, 0.98902
Dipole moment mu (Debye): 2.8282
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1217.1506
Zero-point vibrational energy (Hartree): 0.159419
Internal energy at 0 K (Hartree): -460.140852
Internal energy at 298.15 K (Hartree): -460.132557
Enthalpy at 298.15 K (Hartree): -460.131613
Free energy at 298.15 K (Hartree): -460.173988
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1797.0307812771
Atomization energy at 298.15 K (kcal/mol): -1808.7118613121
Atomization enthalpy at 298.15 K (kcal/mol): -1819.3807693301
Atomization free energy at 298.15 K (kcal/mol): -1668.0569739801