Molecule SMILES: CN1CC1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.69469, 1.11253, 1.07801
Dipole moment mu (Debye): 2.184
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1207.8114
Zero-point vibrational energy (Hartree): 0.161003
Internal energy at 0 K (Hartree): -382.072417
Internal energy at 298.15 K (Hartree): -382.064104
Enthalpy at 298.15 K (Hartree): -382.06316
Free energy at 298.15 K (Hartree): -382.106267
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1866.563798549
Atomization energy at 298.15 K (kcal/mol): -1878.234210931
Atomization enthalpy at 298.15 K (kcal/mol): -1888.903118949
Atomization free energy at 298.15 K (kcal/mol): -1738.189889856