Molecule SMILES: CCN1C2CC1C2C#N
Rotational constants A, B, C (GHz): 1.96887, 1.71001, 1.06061
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1177.7474
Zero-point vibrational energy (Hartree): 0.159403
Internal energy at 0 K (Hartree): -382.002973
Internal energy at 298.15 K (Hartree): -381.994539
Enthalpy at 298.15 K (Hartree): -381.993594
Free energy at 298.15 K (Hartree): -382.036353
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1822.987063553
Atomization energy at 298.15 K (kcal/mol): -1834.581547346
Atomization enthalpy at 298.15 K (kcal/mol): -1845.249827855
Atomization free energy at 298.15 K (kcal/mol): -1694.3182256301