Molecule SMILES: CN1CC1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.90762, 1.13354, 1.06777
Dipole moment mu (Debye): 3.7092
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1165.0315
Zero-point vibrational energy (Hartree): 0.13785
Internal energy at 0 K (Hartree): -414.152817
Internal energy at 298.15 K (Hartree): -414.14499
Enthalpy at 298.15 K (Hartree): -414.144046
Free energy at 298.15 K (Hartree): -414.185672
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1619.8071794611
Atomization energy at 298.15 K (kcal/mol): -1630.0042007111
Atomization enthalpy at 298.15 K (kcal/mol): -1639.487116719
Atomization free energy at 298.15 K (kcal/mol): -1503.5636472471