Molecule SMILES: ON=C1CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.09772, 1.07027, 1.01824
Dipole moment mu (Debye): 2.8424
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1208.2825
Zero-point vibrational energy (Hartree): 0.125234
Internal energy at 0 K (Hartree): -434.037064
Internal energy at 298.15 K (Hartree): -434.028741
Enthalpy at 298.15 K (Hartree): -434.027796
Free energy at 298.15 K (Hartree): -434.070511
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1559.442068679
Atomization energy at 298.15 K (kcal/mol): -1568.4392927211
Atomization enthalpy at 298.15 K (kcal/mol): -1577.328585215
Atomization free energy at 298.15 K (kcal/mol): -1450.307585926