Molecule SMILES: CC1C(C)N1CC#N
Rotational constants A, B, C (GHz): 3.61114, 1.35577, 1.17014
Dipole moment mu (Debye): 4.7296
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1074.5636
Zero-point vibrational energy (Hartree): 0.152587
Internal energy at 0 K (Hartree): -343.967029
Internal energy at 298.15 K (Hartree): -343.958091
Enthalpy at 298.15 K (Hartree): -343.957147
Free energy at 298.15 K (Hartree): -344.000879
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1704.279931005
Atomization energy at 298.15 K (kcal/mol): -1714.6689700091
Atomization enthalpy at 298.15 K (kcal/mol): -1724.745509531
Atomization free energy at 298.15 K (kcal/mol): -1585.033140717