Molecule SMILES: ON=C1C=CNC1C#N
Rotational constants A, B, C (GHz): 2.40143, 1.47391, 1.00657
Dipole moment mu (Debye): 3.4446
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1124.12
Zero-point vibrational energy (Hartree): 0.101733
Internal energy at 0 K (Hartree): -432.839012
Internal energy at 298.15 K (Hartree): -432.831041
Enthalpy at 298.15 K (Hartree): -432.830097
Free energy at 298.15 K (Hartree): -432.871858
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1435.505276125
Atomization energy at 298.15 K (kcal/mol): -1442.946277847
Atomization enthalpy at 298.15 K (kcal/mol): -1450.65020584
Atomization free energy at 298.15 K (kcal/mol): -1339.364622235