Molecule SMILES: N#CC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.21809, 1.66347, 1.47031
Dipole moment mu (Debye): 2.3203
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 903.6324
Zero-point vibrational energy (Hartree): 0.115236
Internal energy at 0 K (Hartree): -379.638541
Internal energy at 298.15 K (Hartree): -379.63206
Enthalpy at 298.15 K (Hartree): -379.631116
Free energy at 298.15 K (Hartree): -379.669457
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1594.987943493
Atomization energy at 298.15 K (kcal/mol): -1604.2537413871
Atomization enthalpy at 298.15 K (kcal/mol): -1612.550665385
Atomization free energy at 298.15 K (kcal/mol): -1491.5148469381