Molecule SMILES: N#CC1CC2CC2CN1
Rotational constants A, B, C (GHz): 3.62495, 1.16168, 0.98186
Dipole moment mu (Debye): 4.6728
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1212.8969
Zero-point vibrational energy (Hartree): 0.162594
Internal energy at 0 K (Hartree): -382.071977
Internal energy at 298.15 K (Hartree): -382.064131
Enthalpy at 298.15 K (Hartree): -382.063187
Free energy at 298.15 K (Hartree): -382.10443
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1866.287694589
Atomization energy at 298.15 K (kcal/mol): -1878.251153674
Atomization enthalpy at 298.15 K (kcal/mol): -1888.920061692
Atomization free energy at 298.15 K (kcal/mol): -1737.037155823