Molecule SMILES: OC(C#N)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.34194, 1.2298, 1.0169
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.3199
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1097.9626
Zero-point vibrational energy (Hartree): 0.077887
Internal energy at 0 K (Hartree): -468.796947
Internal energy at 298.15 K (Hartree): -468.789323
Enthalpy at 298.15 K (Hartree): -468.788379
Free energy at 298.15 K (Hartree): -468.830171
Heat capacity at 298.15 K (cal/mol K): 26.38
Atomization energy at 0 K (kcal/mol): -1272.775877191
Atomization energy at 298.15 K (kcal/mol): -1278.6568915391
Atomization enthalpy at 298.15 K (kcal/mol): -1285.1748275221
Atomization free energy at 298.15 K (kcal/mol): -1189.987359803