Molecule SMILES: N#CC1C2CC=CC1N2
Rotational constants A, B, C (GHz): 2.64786, 1.64799, 1.50756
Dipole moment mu (Debye): 3.1597
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 952.8092
Zero-point vibrational energy (Hartree): 0.139254
Internal energy at 0 K (Hartree): -380.860889
Internal energy at 298.15 K (Hartree): -380.853866
Enthalpy at 298.15 K (Hartree): -380.852921
Free energy at 298.15 K (Hartree): -380.892214
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1734.170694711
Atomization energy at 298.15 K (kcal/mol): -1744.873488215
Atomization enthalpy at 298.15 K (kcal/mol): -1754.355776714
Atomization free energy at 298.15 K (kcal/mol): -1617.5832875651