Molecule SMILES: COC(=O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.41914, 1.17065, 0.97799
Dipole moment mu (Debye): 1.6206
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1308.9757
Zero-point vibrational energy (Hartree): 0.155477
Internal energy at 0 K (Hartree): -460.221245
Internal energy at 298.15 K (Hartree): -460.210538
Enthalpy at 298.15 K (Hartree): -460.209594
Free energy at 298.15 K (Hartree): -460.258355
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1847.4781123141
Atomization energy at 298.15 K (kcal/mol): -1857.645640641
Atomization enthalpy at 298.15 K (kcal/mol): -1868.314548659
Atomization free energy at 298.15 K (kcal/mol): -1720.998025783