Molecule SMILES: COCC(C)C(O)CO
Rotational constants A, B, C (GHz): 3.57805, 0.71861, 0.62491
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1817.2418
Zero-point vibrational energy (Hartree): 0.203088
Internal energy at 0 K (Hartree): -462.546313
Internal energy at 298.15 K (Hartree): -462.535033
Enthalpy at 298.15 K (Hartree): -462.534089
Free energy at 298.15 K (Hartree): -462.583142
Heat capacity at 298.15 K (cal/mol K): 40.302
Atomization energy at 0 K (kcal/mol): -2050.7759680981
Atomization energy at 298.15 K (kcal/mol): -2064.1381447441
Atomization enthalpy at 298.15 K (kcal/mol): -2077.179036782
Atomization free energy at 298.15 K (kcal/mol): -1897.377627994