Molecule SMILES: C(CC1CO1)C1CO1
Rotational constants A, B, C (GHz): 6.49941, 0.84421, 0.84186
Dipole moment mu (Debye): 2.3167
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0978
HOMO-LUMO gap (Hartree): 0.3621
Electronic spatial extent r2 (Bohr^2): 1387.6526
Zero-point vibrational energy (Hartree): 0.152748
Internal energy at 0 K (Hartree): -384.892199
Internal energy at 298.15 K (Hartree): -384.883945
Enthalpy at 298.15 K (Hartree): -384.883001
Free energy at 298.15 K (Hartree): -384.926146
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1681.5226896111
Atomization energy at 298.15 K (kcal/mol): -1692.340944771
Atomization enthalpy at 298.15 K (kcal/mol): -1702.417484293
Atomization free energy at 298.15 K (kcal/mol): -1562.4409341901