Molecule SMILES: N#CC1=CCCN2CC12
Rotational constants A, B, C (GHz): 3.07615, 1.38894, 1.02612
Dipole moment mu (Debye): 3.969
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1135.184
Zero-point vibrational energy (Hartree): 0.138241
Internal energy at 0 K (Hartree): -380.868959
Internal energy at 298.15 K (Hartree): -380.861395
Enthalpy at 298.15 K (Hartree): -380.86045
Free energy at 298.15 K (Hartree): -380.901146
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1739.2346923411
Atomization energy at 298.15 K (kcal/mol): -1749.5980034761
Atomization enthalpy at 298.15 K (kcal/mol): -1759.080291975
Atomization free energy at 298.15 K (kcal/mol): -1623.188197953