Molecule SMILES: N#CC1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.73647, 1.13306, 0.96424
Dipole moment mu (Debye): 3.0245
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1222.9261
Zero-point vibrational energy (Hartree): 0.162223
Internal energy at 0 K (Hartree): -382.069057
Internal energy at 298.15 K (Hartree): -382.06123
Enthalpy at 298.15 K (Hartree): -382.060285
Free energy at 298.15 K (Hartree): -382.101504
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1864.455368309
Atomization energy at 298.15 K (kcal/mol): -1876.4307500651
Atomization enthalpy at 298.15 K (kcal/mol): -1887.099030574
Atomization free energy at 298.15 K (kcal/mol): -1735.201064489