Molecule SMILES: CC1=C(NN=C1)C1CN1
Rotational constants A, B, C (GHz): 2.82327, 1.40778, 0.99549
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1180.6208
Zero-point vibrational energy (Hartree): 0.150035
Internal energy at 0 K (Hartree): -398.12478
Internal energy at 298.15 K (Hartree): -398.116301
Enthalpy at 298.15 K (Hartree): -398.115357
Free energy at 298.15 K (Hartree): -398.159324
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1750.817880972
Atomization energy at 298.15 K (kcal/mol): -1761.4949466071
Atomization enthalpy at 298.15 K (kcal/mol): -1771.57085862
Atomization free energy at 298.15 K (kcal/mol): -1629.2568374921