Molecule SMILES: CN1CC1C#CC1CN1
Rotational constants A, B, C (GHz): 4.29956, 0.71224, 0.65654
Dipole moment mu (Debye): 1.3156
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1730.1838
Zero-point vibrational energy (Hartree): 0.159001
Internal energy at 0 K (Hartree): -381.977939
Internal energy at 298.15 K (Hartree): -381.968598
Enthalpy at 298.15 K (Hartree): -381.967654
Free energy at 298.15 K (Hartree): -382.013695
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1807.278003247
Atomization energy at 298.15 K (kcal/mol): -1818.303336377
Atomization enthalpy at 298.15 K (kcal/mol): -1828.972244395
Atomization free energy at 298.15 K (kcal/mol): -1680.100126708