Molecule SMILES: CC1CN1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.62487, 1.21674, 1.02785
Dipole moment mu (Debye): 2.4031
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1202.074
Zero-point vibrational energy (Hartree): 0.160499
Internal energy at 0 K (Hartree): -382.07549
Internal energy at 298.15 K (Hartree): -382.067094
Enthalpy at 298.15 K (Hartree): -382.066149
Free energy at 298.15 K (Hartree): -382.108907
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1868.492133706
Atomization energy at 298.15 K (kcal/mol): -1880.1104628411
Atomization enthalpy at 298.15 K (kcal/mol): -1890.77874335
Atomization free energy at 298.15 K (kcal/mol): -1739.846513616