Molecule SMILES: C(C(=N)NC(=N)C#N)O
Rotational constants A, B, C (GHz): 4.33743, 0.81052, 0.68583
Dipole moment mu (Debye): 1.631
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1520.5018
Zero-point vibrational energy (Hartree): 0.11257
Internal energy at 0 K (Hartree): -450.138625
Internal energy at 298.15 K (Hartree): -450.129495
Enthalpy at 298.15 K (Hartree): -450.128551
Free energy at 298.15 K (Hartree): -450.173343
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1474.568338884
Atomization energy at 298.15 K (kcal/mol): -1482.16998291
Atomization enthalpy at 298.15 K (kcal/mol): -1490.466906908
Atomization free energy at 298.15 K (kcal/mol): -1372.608794037