Molecule SMILES: CN1CC1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.76389, 1.12352, 1.08122
Dipole moment mu (Debye): 1.5159
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1181.342
Zero-point vibrational energy (Hartree): 0.149862
Internal energy at 0 K (Hartree): -398.114672
Internal energy at 298.15 K (Hartree): -398.106599
Enthalpy at 298.15 K (Hartree): -398.105655
Free energy at 298.15 K (Hartree): -398.148244
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1744.47502
Atomization energy at 298.15 K (kcal/mol): -1755.4068542891
Atomization enthalpy at 298.15 K (kcal/mol): -1765.482766302
Atomization free energy at 298.15 K (kcal/mol): -1622.304037772