Molecule SMILES: CN1CC=CCC1C#N
Rotational constants A, B, C (GHz): 2.02673, 1.74348, 1.30296
Dipole moment mu (Debye): 3.3179
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1077.5941
Zero-point vibrational energy (Hartree): 0.160651
Internal energy at 0 K (Hartree): -382.085388
Internal energy at 298.15 K (Hartree): -382.076876
Enthalpy at 298.15 K (Hartree): -382.075932
Free energy at 298.15 K (Hartree): -382.118364
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1874.7032177881
Atomization energy at 298.15 K (kcal/mol): -1886.2487558791
Atomization enthalpy at 298.15 K (kcal/mol): -1896.917663897
Atomization free energy at 298.15 K (kcal/mol): -1745.780866229