Molecule SMILES: CC(C)CC(O)CO
Rotational constants A, B, C (GHz): 4.17422, 0.89703, 0.87832
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1434.0297
Zero-point vibrational energy (Hartree): 0.198244
Internal energy at 0 K (Hartree): -387.345208
Internal energy at 298.15 K (Hartree): -387.335001
Enthalpy at 298.15 K (Hartree): -387.334057
Free energy at 298.15 K (Hartree): -387.380554
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -1965.1046743641
Atomization energy at 298.15 K (kcal/mol): -1978.251615423
Atomization enthalpy at 298.15 K (kcal/mol): -1990.700138965
Atomization free energy at 298.15 K (kcal/mol): -1820.1588804901