Molecule SMILES: CCN=c1nn[nH]nn1
Rotational constants A, B, C (GHz): 3.95045, 1.08291, 0.97015
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1228.4715
Zero-point vibrational energy (Hartree): 0.112257
Internal energy at 0 K (Hartree): -446.210836
Internal energy at 298.15 K (Hartree): -446.202836
Enthalpy at 298.15 K (Hartree): -446.201892
Free energy at 298.15 K (Hartree): -446.24448
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1359.006281444
Atomization energy at 298.15 K (kcal/mol): -1367.316383131
Atomization enthalpy at 298.15 K (kcal/mol): -1375.613307129
Atomization free energy at 298.15 K (kcal/mol): -1256.012601765