Molecule SMILES: CC(C)C(CO)C1CO1
Rotational constants A, B, C (GHz): 2.01155, 1.29476, 0.84955
Dipole moment mu (Debye): 3.2572
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1419.1364
Zero-point vibrational energy (Hartree): 0.204018
Internal energy at 0 K (Hartree): -425.403886
Internal energy at 298.15 K (Hartree): -425.393441
Enthalpy at 298.15 K (Hartree): -425.392497
Free energy at 298.15 K (Hartree): -425.439537
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -2098.0775965181
Atomization energy at 298.15 K (kcal/mol): -2111.9643706881
Atomization enthalpy at 298.15 K (kcal/mol): -2125.005262726
Atomization free energy at 298.15 K (kcal/mol): -1944.196074484