Molecule SMILES: CC(C)(CCO)C1CO1
Rotational constants A, B, C (GHz): 2.78806, 0.90461, 0.82234
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1516.6461
Zero-point vibrational energy (Hartree): 0.203113
Internal energy at 0 K (Hartree): -425.399528
Internal energy at 298.15 K (Hartree): -425.388746
Enthalpy at 298.15 K (Hartree): -425.387802
Free energy at 298.15 K (Hartree): -425.435516
Heat capacity at 298.15 K (cal/mol K): 39.496
Atomization energy at 0 K (kcal/mol): -2095.342912296
Atomization energy at 298.15 K (kcal/mol): -2109.0182159331
Atomization enthalpy at 298.15 K (kcal/mol): -2122.0591079711
Atomization free energy at 298.15 K (kcal/mol): -1941.6728607951