Molecule SMILES: CC1COC1(C)CCO
Rotational constants A, B, C (GHz): 2.97206, 0.89654, 0.85696
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1504.3517
Zero-point vibrational energy (Hartree): 0.203746
Internal energy at 0 K (Hartree): -425.412054
Internal energy at 298.15 K (Hartree): -425.401458
Enthalpy at 298.15 K (Hartree): -425.400514
Free energy at 298.15 K (Hartree): -425.447969
Heat capacity at 298.15 K (cal/mol K): 38.727
Atomization energy at 0 K (kcal/mol): -2103.2030900301
Atomization energy at 298.15 K (kcal/mol): -2116.995110341
Atomization enthalpy at 298.15 K (kcal/mol): -2130.036002379
Atomization free energy at 298.15 K (kcal/mol): -1949.487230372