Molecule SMILES: OC(C#N)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.50765, 1.20901, 0.92844
Dipole moment mu (Debye): 3.4659
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1147.5527
Zero-point vibrational energy (Hartree): 0.090583
Internal energy at 0 K (Hartree): -448.919456
Internal energy at 298.15 K (Hartree): -448.911708
Enthalpy at 298.15 K (Hartree): -448.910764
Free energy at 298.15 K (Hartree): -448.952776
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1337.3804387771
Atomization energy at 298.15 K (kcal/mol): -1344.072194753
Atomization enthalpy at 298.15 K (kcal/mol): -1351.183126741
Atomization free energy at 298.15 K (kcal/mol): -1247.91459812