Molecule SMILES: NC1CNC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.09394, 1.61901, 1.11424
Dipole moment mu (Debye): 3.7116
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1024.411
Zero-point vibrational energy (Hartree): 0.115151
Internal energy at 0 K (Hartree): -450.074404
Internal energy at 298.15 K (Hartree): -450.067097
Enthalpy at 298.15 K (Hartree): -450.066153
Free energy at 298.15 K (Hartree): -450.106336
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1434.269083395
Atomization energy at 298.15 K (kcal/mol): -1443.014676328
Atomization enthalpy at 298.15 K (kcal/mol): -1451.311600326
Atomization free energy at 298.15 K (kcal/mol): -1330.561298474