Molecule SMILES: CC1CN1C1=NNC=N1
Rotational constants A, B, C (GHz): 3.71983, 1.27257, 1.09783
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1121.9402
Zero-point vibrational energy (Hartree): 0.138209
Internal energy at 0 K (Hartree): -414.186526
Internal energy at 298.15 K (Hartree): -414.178663
Enthalpy at 298.15 K (Hartree): -414.177719
Free energy at 298.15 K (Hartree): -414.219491
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1640.959880342
Atomization energy at 298.15 K (kcal/mol): -1651.134311268
Atomization enthalpy at 298.15 K (kcal/mol): -1660.617227276
Atomization free energy at 298.15 K (kcal/mol): -1524.785374118