Molecule SMILES: CC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 5.66782, 1.65139, 1.28899
Dipole moment mu (Debye): 1.5343
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 892.0225
Zero-point vibrational energy (Hartree): 0.095396
Internal energy at 0 K (Hartree): -394.760565
Internal energy at 298.15 K (Hartree): -394.75366
Enthalpy at 298.15 K (Hartree): -394.752716
Free energy at 298.15 K (Hartree): -394.791865
Heat capacity at 298.15 K (cal/mol K): 25.211
Atomization energy at 0 K (kcal/mol): -1290.12712855
Atomization energy at 298.15 K (kcal/mol): -1297.347874613
Atomization enthalpy at 298.15 K (kcal/mol): -1304.45943411
Atomization free energy at 298.15 K (kcal/mol): -1202.143464151