Molecule SMILES: OC1CC11OC2CCC12
Rotational constants A, B, C (GHz): 3.12609, 1.3304, 1.29484
Dipole moment mu (Debye): 2.8365
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1079.4275
Zero-point vibrational energy (Hartree): 0.158973
Internal energy at 0 K (Hartree): -422.966938
Internal energy at 298.15 K (Hartree): -422.958978
Enthalpy at 298.15 K (Hartree): -422.958034
Free energy at 298.15 K (Hartree): -422.999526
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1824.5740338141
Atomization energy at 298.15 K (kcal/mol): -1836.465956873
Atomization enthalpy at 298.15 K (kcal/mol): -1847.134864891
Atomization free energy at 298.15 K (kcal/mol): -1695.512375257