Molecule SMILES: CC1OC1(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.89746, 1.052, 0.89915
Dipole moment mu (Debye): 2.9293
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1359.7233
Zero-point vibrational energy (Hartree): 0.15478
Internal energy at 0 K (Hartree): -460.156521
Internal energy at 298.15 K (Hartree): -460.146081
Enthalpy at 298.15 K (Hartree): -460.145137
Free energy at 298.15 K (Hartree): -460.192151
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -1806.8632197981
Atomization energy at 298.15 K (kcal/mol): -1817.198293028
Atomization enthalpy at 298.15 K (kcal/mol): -1827.867201046
Atomization free energy at 298.15 K (kcal/mol): -1679.4544199471