Molecule SMILES: CCOC1(C)CCCO1
Rotational constants A, B, C (GHz): 2.57433, 1.16745, 1.0245
Dipole moment mu (Debye): 0.4779
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1338.5073
Zero-point vibrational energy (Hartree): 0.205063
Internal energy at 0 K (Hartree): -425.447048
Internal energy at 298.15 K (Hartree): -425.437147
Enthalpy at 298.15 K (Hartree): -425.436203
Free energy at 298.15 K (Hartree): -425.482364
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2125.1621399761
Atomization energy at 298.15 K (kcal/mol): -2139.390279042
Atomization enthalpy at 298.15 K (kcal/mol): -2152.43117108
Atomization free energy at 298.15 K (kcal/mol): -1971.070402427