Molecule SMILES: N=C1NC(=N)C=NC=C1
Rotational constants A, B, C (GHz): 2.3883, 1.78895, 1.02281
Dipole moment mu (Debye): 2.3735
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1090.1717
Zero-point vibrational energy (Hartree): 0.116008
Internal energy at 0 K (Hartree): -413.003822
Internal energy at 298.15 K (Hartree): -412.996326
Enthalpy at 298.15 K (Hartree): -412.995381
Free energy at 298.15 K (Hartree): -413.036973
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1526.65409592
Atomization energy at 298.15 K (kcal/mol): -1535.281717161
Atomization enthalpy at 298.15 K (kcal/mol): -1543.57801365
Atomization free energy at 298.15 K (kcal/mol): -1423.967268142