Molecule SMILES: CC1CC1N1N=CN=N1
Rotational constants A, B, C (GHz): 3.68593, 1.19773, 1.17473
Dipole moment mu (Debye): 2.8822
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1117.7481
Zero-point vibrational energy (Hartree): 0.13765
Internal energy at 0 K (Hartree): -414.161938
Internal energy at 298.15 K (Hartree): -414.154141
Enthalpy at 298.15 K (Hartree): -414.153197
Free energy at 298.15 K (Hartree): -414.195317
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1625.53068905
Atomization energy at 298.15 K (kcal/mol): -1635.74653557
Atomization enthalpy at 298.15 K (kcal/mol): -1645.229451578
Atomization free energy at 298.15 K (kcal/mol): -1509.615971552