Molecule SMILES: COC(C)(C)C(O)CO
Rotational constants A, B, C (GHz): 2.44018, 1.08002, 0.91855
Dipole moment mu (Debye): 1.3778
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1403.7578
Zero-point vibrational energy (Hartree): 0.202118
Internal energy at 0 K (Hartree): -462.550082
Internal energy at 298.15 K (Hartree): -462.538738
Enthalpy at 298.15 K (Hartree): -462.537794
Free energy at 298.15 K (Hartree): -462.586172
Heat capacity at 298.15 K (cal/mol K): 41.702
Atomization energy at 0 K (kcal/mol): -2053.1410495191
Atomization energy at 298.15 K (kcal/mol): -2066.4630655891
Atomization enthalpy at 298.15 K (kcal/mol): -2079.503957627
Atomization free energy at 298.15 K (kcal/mol): -1899.278980264