Molecule SMILES: CC1CN1C1=CON=C1
Rotational constants A, B, C (GHz): 3.7079, 1.18035, 1.01918
Dipole moment mu (Debye): 3.8442
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1176.5742
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -417.965211
Internal energy at 298.15 K (Hartree): -417.957306
Enthalpy at 298.15 K (Hartree): -417.956362
Free energy at 298.15 K (Hartree): -417.998344
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1662.9578358461
Atomization energy at 298.15 K (kcal/mol): -1673.1065389031
Atomization enthalpy at 298.15 K (kcal/mol): -1682.589454911
Atomization free energy at 298.15 K (kcal/mol): -1547.2489413