Molecule SMILES: C(C#N)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.34645, 0.77856, 0.68713
Dipole moment mu (Debye): 3.7877
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1527.1207
Zero-point vibrational energy (Hartree): 0.11241
Internal energy at 0 K (Hartree): -450.180709
Internal energy at 298.15 K (Hartree): -450.171397
Enthalpy at 298.15 K (Hartree): -450.170452
Free energy at 298.15 K (Hartree): -450.216686
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1500.97642764
Atomization energy at 298.15 K (kcal/mol): -1508.463865028
Atomization enthalpy at 298.15 K (kcal/mol): -1516.760161517
Atomization free energy at 298.15 K (kcal/mol): -1399.806916624