Molecule SMILES: CCC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 1.92641, 1.68382, 1.06383
Dipole moment mu (Debye): 2.3697
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1184.0981
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -382.008535
Internal energy at 298.15 K (Hartree): -382.000085
Enthalpy at 298.15 K (Hartree): -381.999141
Free energy at 298.15 K (Hartree): -382.042016
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1826.477268611
Atomization energy at 298.15 K (kcal/mol): -1838.0617122601
Atomization enthalpy at 298.15 K (kcal/mol): -1848.730620278
Atomization free energy at 298.15 K (kcal/mol): -1697.871809097