Molecule SMILES: COC(C)(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.48056, 1.19074, 0.99992
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1288.3099
Zero-point vibrational energy (Hartree): 0.177877
Internal energy at 0 K (Hartree): -461.366006
Internal energy at 298.15 K (Hartree): -461.355175
Enthalpy at 298.15 K (Hartree): -461.354231
Free energy at 298.15 K (Hartree): -461.401693
Heat capacity at 298.15 K (cal/mol K): 39.211
Atomization energy at 0 K (kcal/mol): -1937.9743227491
Atomization energy at 298.15 K (kcal/mol): -1949.841145448
Atomization enthalpy at 298.15 K (kcal/mol): -1961.6960454761
Atomization free energy at 298.15 K (kcal/mol): -1797.2303291391