Molecule SMILES: C(CC1CO1)CC1CO1
Rotational constants A, B, C (GHz): 6.63797, 0.52713, 0.51948
Dipole moment mu (Debye): 2.3009
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3565
Electronic spatial extent r2 (Bohr^2): 2119.3681
Zero-point vibrational energy (Hartree): 0.181138
Internal energy at 0 K (Hartree): -424.180993
Internal energy at 298.15 K (Hartree): -424.171376
Enthalpy at 298.15 K (Hartree): -424.170432
Free energy at 298.15 K (Hartree): -424.217245
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1958.5528528951
Atomization energy at 298.15 K (kcal/mol): -1971.182099029
Atomization enthalpy at 298.15 K (kcal/mol): -1983.036999057
Atomization free energy at 298.15 K (kcal/mol): -1818.419425542