Molecule SMILES: CC1CC1N1N=CC=N1
Rotational constants A, B, C (GHz): 3.64873, 1.19485, 1.15059
Dipole moment mu (Debye): 0.6489
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1146.0812
Zero-point vibrational energy (Hartree): 0.149804
Internal energy at 0 K (Hartree): -398.122441
Internal energy at 298.15 K (Hartree): -398.114549
Enthalpy at 298.15 K (Hartree): -398.113604
Free energy at 298.15 K (Hartree): -398.155664
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1749.350137421
Atomization energy at 298.15 K (kcal/mol): -1760.3955508391
Atomization enthalpy at 298.15 K (kcal/mol): -1770.470835343
Atomization free energy at 298.15 K (kcal/mol): -1626.9601545521