Molecule SMILES: CC1(CN1)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.66988, 1.3008, 1.07462
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1123.2426
Zero-point vibrational energy (Hartree): 0.138882
Internal energy at 0 K (Hartree): -414.195648
Internal energy at 298.15 K (Hartree): -414.187868
Enthalpy at 298.15 K (Hartree): -414.186924
Free energy at 298.15 K (Hartree): -414.228207
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1646.68401744
Atomization energy at 298.15 K (kcal/mol): -1656.910531613
Atomization enthalpy at 298.15 K (kcal/mol): -1666.393447621
Atomization free energy at 298.15 K (kcal/mol): -1530.254742562