Molecule SMILES: NC1=C2C3CC3N2C=N1
Rotational constants A, B, C (GHz): 3.46107, 1.60546, 1.22676
Dipole moment mu (Debye): 2.6882
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 997.5217
Zero-point vibrational energy (Hartree): 0.127363
Internal energy at 0 K (Hartree): -396.892251
Internal energy at 298.15 K (Hartree): -396.885286
Enthalpy at 298.15 K (Hartree): -396.884342
Free energy at 298.15 K (Hartree): -396.923484
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1605.246460625
Atomization energy at 298.15 K (kcal/mol): -1615.0964693981
Atomization enthalpy at 298.15 K (kcal/mol): -1623.986389401
Atomization free energy at 298.15 K (kcal/mol): -1494.978696618