Molecule SMILES: CC1CCOC(C)CO1
Rotational constants A, B, C (GHz): 2.75549, 1.23066, 0.96795
Dipole moment mu (Debye): 0.7507
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1323.3493
Zero-point vibrational energy (Hartree): 0.205772
Internal energy at 0 K (Hartree): -425.432303
Internal energy at 298.15 K (Hartree): -425.422883
Enthalpy at 298.15 K (Hartree): -425.421939
Free energy at 298.15 K (Hartree): -425.466137
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -2115.9095197711
Atomization energy at 298.15 K (kcal/mol): -2130.4394906661
Atomization enthalpy at 298.15 K (kcal/mol): -2143.4803827041
Atomization free energy at 298.15 K (kcal/mol): -1960.887813884