Molecule SMILES: CN=c1n(nc(o1)N)C
Rotational constants A, B, C (GHz): 2.39047, 1.50985, 0.93866
Dipole moment mu (Debye): 2.6725
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1231.7083
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -451.333181
Internal energy at 298.15 K (Hartree): -451.323464
Enthalpy at 298.15 K (Hartree): -451.32252
Free energy at 298.15 K (Hartree): -451.368929
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1596.311359974
Atomization energy at 298.15 K (kcal/mol): -1605.321761705
Atomization enthalpy at 298.15 K (kcal/mol): -1614.804677713
Atomization free energy at 298.15 K (kcal/mol): -1481.627187625