Molecule SMILES: CC(C)CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.79102, 0.93224, 0.89009
Dipole moment mu (Debye): 1.8053
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1480.785
Zero-point vibrational energy (Hartree): 0.203609
Internal energy at 0 K (Hartree): -425.412043
Internal energy at 298.15 K (Hartree): -425.401576
Enthalpy at 298.15 K (Hartree): -425.400632
Free energy at 298.15 K (Hartree): -425.447802
Heat capacity at 298.15 K (cal/mol K): 38.915
Atomization energy at 0 K (kcal/mol): -2103.1961874311
Atomization energy at 298.15 K (kcal/mol): -2117.0691564031
Atomization enthalpy at 298.15 K (kcal/mol): -2130.110048441
Atomization free energy at 298.15 K (kcal/mol): -1949.3824363691