Molecule SMILES: COC(=O)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.82006, 0.98817, 0.85175
Dipole moment mu (Debye): 2.5707
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1448.8615
Zero-point vibrational energy (Hartree): 0.17922
Internal energy at 0 K (Hartree): -461.401809
Internal energy at 298.15 K (Hartree): -461.390676
Enthalpy at 298.15 K (Hartree): -461.389732
Free energy at 298.15 K (Hartree): -461.4391
Heat capacity at 298.15 K (cal/mol K): 38.924
Atomization energy at 0 K (kcal/mol): -1960.4410274761
Atomization energy at 298.15 K (kcal/mol): -1972.118342457
Atomization enthalpy at 298.15 K (kcal/mol): -1983.973242485
Atomization free energy at 298.15 K (kcal/mol): -1820.703558302