Molecule SMILES: CN=C1C=NOC(N)=C1
Rotational constants A, B, C (GHz): 3.93475, 1.13203, 0.8846
Dipole moment mu (Debye): 2.3579
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1270.2301
Zero-point vibrational energy (Hartree): 0.123827
Internal energy at 0 K (Hartree): -434.041015
Internal energy at 298.15 K (Hartree): -434.032375
Enthalpy at 298.15 K (Hartree): -434.03143
Free energy at 298.15 K (Hartree): -434.074876
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1561.921356738
Atomization energy at 298.15 K (kcal/mol): -1570.719660427
Atomization enthalpy at 298.15 K (kcal/mol): -1579.608952921
Atomization free energy at 298.15 K (kcal/mol): -1453.046662711