Molecule SMILES: CN1CC1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.83266, 1.14324, 1.08024
Dipole moment mu (Debye): 2.8108
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1179.1109
Zero-point vibrational energy (Hartree): 0.149867
Internal energy at 0 K (Hartree): -398.135926
Internal energy at 298.15 K (Hartree): -398.127933
Enthalpy at 298.15 K (Hartree): -398.126989
Free energy at 298.15 K (Hartree): -398.168882
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1757.812096286
Atomization energy at 298.15 K (kcal/mol): -1768.794131295
Atomization enthalpy at 298.15 K (kcal/mol): -1778.870043308
Atomization free energy at 298.15 K (kcal/mol): -1635.254568514