Molecule SMILES: C1C2NC2C2=C1ON=N2
Rotational constants A, B, C (GHz): 2.68257, 1.61993, 1.08697
Dipole moment mu (Debye): 4.7219
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1041.8123
Zero-point vibrational energy (Hartree): 0.101734
Internal energy at 0 K (Hartree): -432.84428
Internal energy at 298.15 K (Hartree): -432.837016
Enthalpy at 298.15 K (Hartree): -432.836072
Free energy at 298.15 K (Hartree): -432.876415
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1438.8109935371
Atomization energy at 298.15 K (kcal/mol): -1446.6956441221
Atomization enthalpy at 298.15 K (kcal/mol): -1454.399572115
Atomization free energy at 298.15 K (kcal/mol): -1342.224180748