Molecule SMILES: CC(C#N)N1CC=CC1
Rotational constants A, B, C (GHz): 2.70037, 1.24937, 1.09904
Dipole moment mu (Debye): 3.2626
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1192.3946
Zero-point vibrational energy (Hartree): 0.159679
Internal energy at 0 K (Hartree): -382.081189
Internal energy at 298.15 K (Hartree): -382.072336
Enthalpy at 298.15 K (Hartree): -382.071392
Free energy at 298.15 K (Hartree): -382.115046
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1872.068307497
Atomization energy at 298.15 K (kcal/mol): -1883.399865019
Atomization enthalpy at 298.15 K (kcal/mol): -1894.068773037
Atomization free energy at 298.15 K (kcal/mol): -1743.6987913671