Molecule SMILES: CC(CC1CN1C)C=O
Rotational constants A, B, C (GHz): 2.61455, 0.91668, 0.82695
Dipole moment mu (Debye): 1.4238
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1514.4325
Zero-point vibrational energy (Hartree): 0.191505
Internal energy at 0 K (Hartree): -404.327196
Internal energy at 298.15 K (Hartree): -404.316805
Enthalpy at 298.15 K (Hartree): -404.315861
Free energy at 298.15 K (Hartree): -404.363614
Heat capacity at 298.15 K (cal/mol K): 37.226
Atomization energy at 0 K (kcal/mol): -2038.0256127271
Atomization energy at 298.15 K (kcal/mol): -2051.0577196391
Atomization enthalpy at 298.15 K (kcal/mol): -2063.505615672
Atomization free energy at 298.15 K (kcal/mol): -1891.258787735