Molecule SMILES: N#CC1CCC=CCN1
Rotational constants A, B, C (GHz): 3.20203, 1.16783, 0.90113
Dipole moment mu (Debye): 4.5795
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1274.0621
Zero-point vibrational energy (Hartree): 0.161745
Internal energy at 0 K (Hartree): -382.080661
Internal energy at 298.15 K (Hartree): -382.072259
Enthalpy at 298.15 K (Hartree): -382.071315
Free energy at 298.15 K (Hartree): -382.114136
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1871.7369827451
Atomization energy at 298.15 K (kcal/mol): -1883.351546826
Atomization enthalpy at 298.15 K (kcal/mol): -1894.020454844
Atomization free energy at 298.15 K (kcal/mol): -1743.127758177