Molecule SMILES: CC1=NNC=C1C1CN1
Rotational constants A, B, C (GHz): 2.90528, 1.34942, 0.97621
Dipole moment mu (Debye): 1.4791
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1198.9827
Zero-point vibrational energy (Hartree): 0.149792
Internal energy at 0 K (Hartree): -398.126463
Internal energy at 298.15 K (Hartree): -398.118006
Enthalpy at 298.15 K (Hartree): -398.117062
Free energy at 298.15 K (Hartree): -398.160587
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1751.873978619
Atomization energy at 298.15 K (kcal/mol): -1762.564849452
Atomization enthalpy at 298.15 K (kcal/mol): -1772.640761465
Atomization free energy at 298.15 K (kcal/mol): -1630.049381359