Molecule SMILES: N#CCNC1CC2CC12
Rotational constants A, B, C (GHz): 4.91746, 0.76875, 0.73078
Dipole moment mu (Debye): 4.5213
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1550.0388
Zero-point vibrational energy (Hartree): 0.160367
Internal energy at 0 K (Hartree): -382.037759
Internal energy at 298.15 K (Hartree): -382.029221
Enthalpy at 298.15 K (Hartree): -382.028277
Free energy at 298.15 K (Hartree): -382.071842
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1844.815591627
Atomization energy at 298.15 K (kcal/mol): -1856.344814484
Atomization enthalpy at 298.15 K (kcal/mol): -1867.013722502
Atomization free energy at 298.15 K (kcal/mol): -1716.587892531