Molecule SMILES: CC1CC1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.56745, 1.10225, 1.04339
Dipole moment mu (Debye): 2.7276
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1231.3462
Zero-point vibrational energy (Hartree): 0.161626
Internal energy at 0 K (Hartree): -382.085198
Internal energy at 298.15 K (Hartree): -382.076934
Enthalpy at 298.15 K (Hartree): -382.075989
Free energy at 298.15 K (Hartree): -382.11909
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1874.5839910781
Atomization energy at 298.15 K (kcal/mol): -1886.2851514011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.95343191
Atomization free energy at 298.15 K (kcal/mol): -1746.2364377631