Molecule SMILES: CC1=CN2C(CC2=O)C1
Rotational constants A, B, C (GHz): 3.5151, 1.2651, 1.03696
Dipole moment mu (Debye): 3.7029
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1176.6762
Zero-point vibrational energy (Hartree): 0.14847
Internal energy at 0 K (Hartree): -401.980562
Internal energy at 298.15 K (Hartree): -401.972627
Enthalpy at 298.15 K (Hartree): -401.971683
Free energy at 298.15 K (Hartree): -402.013188
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1821.1948978491
Atomization energy at 298.15 K (kcal/mol): -1832.213955889
Atomization enthalpy at 298.15 K (kcal/mol): -1842.289867902
Atomization free energy at 298.15 K (kcal/mol): -1698.7904822731