Molecule SMILES: COC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.46305, 1.25528, 0.98644
Dipole moment mu (Debye): 3.0266
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1211.918
Zero-point vibrational energy (Hartree): 0.17299
Internal energy at 0 K (Hartree): -386.145238
Internal energy at 298.15 K (Hartree): -386.134975
Enthalpy at 298.15 K (Hartree): -386.13403
Free energy at 298.15 K (Hartree): -386.181148
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1839.9643195481
Atomization energy at 298.15 K (kcal/mol): -1851.299014615
Atomization enthalpy at 298.15 K (kcal/mol): -1862.560918638
Atomization free energy at 298.15 K (kcal/mol): -1708.7434025221