Molecule SMILES: N#CC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.18297, 1.21902, 1.03018
Dipole moment mu (Debye): 3.9142
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1117.989
Zero-point vibrational energy (Hartree): 0.115138
Internal energy at 0 K (Hartree): -379.681461
Internal energy at 298.15 K (Hartree): -379.674231
Enthalpy at 298.15 K (Hartree): -379.673286
Free energy at 298.15 K (Hartree): -379.713911
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1621.920629773
Atomization energy at 298.15 K (kcal/mol): -1630.716423426
Atomization enthalpy at 298.15 K (kcal/mol): -1639.012719915
Atomization free energy at 298.15 K (kcal/mol): -1519.410132024