Molecule SMILES: N#CC1C2CC=CCN12
Rotational constants A, B, C (GHz): 2.31078, 1.68366, 1.59556
Dipole moment mu (Debye): 3.1262
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 960.741
Zero-point vibrational energy (Hartree): 0.137942
Internal energy at 0 K (Hartree): -380.864392
Internal energy at 298.15 K (Hartree): -380.856779
Enthalpy at 298.15 K (Hartree): -380.855835
Free energy at 298.15 K (Hartree): -380.896755
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1736.368858738
Atomization energy at 298.15 K (kcal/mol): -1746.7014219321
Atomization enthalpy at 298.15 K (kcal/mol): -1756.18433794
Atomization free energy at 298.15 K (kcal/mol): -1620.432805934