Molecule SMILES: c1[nH]c(=NCC#N)on1
Rotational constants A, B, C (GHz): 4.31409, 1.00216, 0.91627
Dipole moment mu (Debye): 6.3377
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1221.112
Zero-point vibrational energy (Hartree): 0.089957
Internal energy at 0 K (Hartree): -448.916998
Internal energy at 298.15 K (Hartree): -448.909194
Enthalpy at 298.15 K (Hartree): -448.90825
Free energy at 298.15 K (Hartree): -448.950822
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1335.838021655
Atomization energy at 298.15 K (kcal/mol): -1342.494637127
Atomization enthalpy at 298.15 K (kcal/mol): -1349.605569115
Atomization free energy at 298.15 K (kcal/mol): -1246.688445534