Molecule SMILES: CN1N=NC=CC1=O
Rotational constants A, B, C (GHz): 3.51451, 2.4397, 1.45309
Dipole moment mu (Debye): 0.3857
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 794.9098
Zero-point vibrational energy (Hartree): 0.09671
Internal energy at 0 K (Hartree): -394.787212
Internal energy at 298.15 K (Hartree): -394.780584
Enthalpy at 298.15 K (Hartree): -394.77964
Free energy at 298.15 K (Hartree): -394.818064
Heat capacity at 298.15 K (cal/mol K): 24.18
Atomization energy at 0 K (kcal/mol): -1306.848360873
Atomization energy at 298.15 K (kcal/mol): -1314.242926929
Atomization enthalpy at 298.15 K (kcal/mol): -1321.354486426
Atomization free energy at 298.15 K (kcal/mol): -1218.583572442