Molecule SMILES: CC1CC11NCC1C#N
Rotational constants A, B, C (GHz): 2.3186, 1.36871, 1.09763
Dipole moment mu (Debye): 4.2496
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1191.9162
Zero-point vibrational energy (Hartree): 0.159397
Internal energy at 0 K (Hartree): -382.048291
Internal energy at 298.15 K (Hartree): -382.039287
Enthalpy at 298.15 K (Hartree): -382.038343
Free energy at 298.15 K (Hartree): -382.082611
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -1851.424516415
Atomization energy at 298.15 K (kcal/mol): -1862.6613200781
Atomization enthalpy at 298.15 K (kcal/mol): -1873.330228096
Atomization free energy at 298.15 K (kcal/mol): -1723.345536952