Molecule SMILES: CN1CC11CCC1C#N
Rotational constants A, B, C (GHz): 2.37312, 1.4029, 1.1238
Dipole moment mu (Debye): 4.9043
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1170.105
Zero-point vibrational energy (Hartree): 0.159054
Internal energy at 0 K (Hartree): -382.0436
Internal energy at 298.15 K (Hartree): -382.03474
Enthalpy at 298.15 K (Hartree): -382.033796
Free energy at 298.15 K (Hartree): -382.077477
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1848.4808716961
Atomization energy at 298.15 K (kcal/mol): -1859.8080366551
Atomization enthalpy at 298.15 K (kcal/mol): -1870.476944673
Atomization free energy at 298.15 K (kcal/mol): -1720.123905746