Molecule SMILES: CC(C)(CO)O
Rotational constants A, B, C (GHz): 4.50357, 2.67369, 2.67044
Dipole moment mu (Debye): 0.1987
Isotropic polarizability alpha (Bohr^3): 52.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 609.3369
Zero-point vibrational energy (Hartree): 0.139933
Internal energy at 0 K (Hartree): -308.769557
Internal energy at 298.15 K (Hartree): -308.761514
Enthalpy at 298.15 K (Hartree): -308.76057
Free energy at 298.15 K (Hartree): -308.800675
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1412.2598327291
Atomization energy at 298.15 K (kcal/mol): -1421.432131782
Atomization enthalpy at 298.15 K (kcal/mol): -1430.323934312
Atomization free energy at 298.15 K (kcal/mol): -1309.657091157