Molecule SMILES: C(C#N)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.37171, 0.85734, 0.77851
Dipole moment mu (Debye): 4.6134
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1440.2488
Zero-point vibrational energy (Hartree): 0.113505
Internal energy at 0 K (Hartree): -450.168675
Internal energy at 298.15 K (Hartree): -450.159572
Enthalpy at 298.15 K (Hartree): -450.158628
Free energy at 298.15 K (Hartree): -450.20395
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1493.424984334
Atomization energy at 298.15 K (kcal/mol): -1501.043571103
Atomization enthalpy at 298.15 K (kcal/mol): -1509.340495101
Atomization free energy at 298.15 K (kcal/mol): -1391.814962