Molecule SMILES: ON=C1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.67898, 1.35244, 0.9858
Dipole moment mu (Debye): 3.6235
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1143.39
Zero-point vibrational energy (Hartree): 0.10059
Internal energy at 0 K (Hartree): -432.78091
Internal energy at 298.15 K (Hartree): -432.773027
Enthalpy at 298.15 K (Hartree): -432.772083
Free energy at 298.15 K (Hartree): -432.813534
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1399.045748207
Atomization energy at 298.15 K (kcal/mol): -1406.5419707211
Atomization enthalpy at 298.15 K (kcal/mol): -1414.245898714
Atomization free energy at 298.15 K (kcal/mol): -1302.765787319