Molecule SMILES: CCC(C)OC1COC1
Rotational constants A, B, C (GHz): 3.04158, 0.89837, 0.73088
Dipole moment mu (Debye): 2.3297
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1611.3736
Zero-point vibrational energy (Hartree): 0.203588
Internal energy at 0 K (Hartree): -425.403437
Internal energy at 298.15 K (Hartree): -425.393027
Enthalpy at 298.15 K (Hartree): -425.392082
Free energy at 298.15 K (Hartree): -425.439952
Heat capacity at 298.15 K (cal/mol K): 37.269
Atomization energy at 0 K (kcal/mol): -2097.7958449771
Atomization energy at 298.15 K (kcal/mol): -2111.7045819621
Atomization enthalpy at 298.15 K (kcal/mol): -2124.7448464911
Atomization free energy at 298.15 K (kcal/mol): -1944.456490719