Molecule SMILES: N#CC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.70721, 1.51629, 1.22507
Dipole moment mu (Debye): 3.7184
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 991.9972
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -363.525739
Internal energy at 298.15 K (Hartree): -363.518864
Enthalpy at 298.15 K (Hartree): -363.51792
Free energy at 298.15 K (Hartree): -363.556778
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1672.807844619
Atomization energy at 298.15 K (kcal/mol): -1682.7155842201
Atomization enthalpy at 298.15 K (kcal/mol): -1691.605504223
Atomization free energy at 298.15 K (kcal/mol): -1563.034557704