Molecule SMILES: CNc1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.24777, 1.22898, 0.90435
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1262.6357
Zero-point vibrational energy (Hartree): 0.136923
Internal energy at 0 K (Hartree): -451.307436
Internal energy at 298.15 K (Hartree): -451.298006
Enthalpy at 298.15 K (Hartree): -451.297062
Free energy at 298.15 K (Hartree): -451.341841
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1580.156140769
Atomization energy at 298.15 K (kcal/mol): -1589.346637583
Atomization enthalpy at 298.15 K (kcal/mol): -1598.829553591
Atomization free energy at 298.15 K (kcal/mol): -1464.629223833