Molecule SMILES: COC(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.34486, 1.30701, 0.99557
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1179.8213
Zero-point vibrational energy (Hartree): 0.150122
Internal energy at 0 K (Hartree): -422.080486
Internal energy at 298.15 K (Hartree): -422.07079
Enthalpy at 298.15 K (Hartree): -422.069846
Free energy at 298.15 K (Hartree): -422.115735
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1662.9986239311
Atomization energy at 298.15 K (kcal/mol): -1672.9113836041
Atomization enthalpy at 298.15 K (kcal/mol): -1682.987923126
Atomization free energy at 298.15 K (kcal/mol): -1544.477861556