Molecule SMILES: ON=C1CN=CNC1=N
Rotational constants A, B, C (GHz): 2.86299, 1.51589, 1.05504
Dipole moment mu (Debye): 2.2962
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1079.3003
Zero-point vibrational energy (Hartree): 0.114306
Internal energy at 0 K (Hartree): -450.093741
Internal energy at 298.15 K (Hartree): -450.085941
Enthalpy at 298.15 K (Hartree): -450.084997
Free energy at 298.15 K (Hartree): -450.126349
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1446.403224928
Atomization energy at 298.15 K (kcal/mol): -1454.839455924
Atomization enthalpy at 298.15 K (kcal/mol): -1463.136379922
Atomization free energy at 298.15 K (kcal/mol): -1343.119636091