Molecule SMILES: C#CCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.036, 1.10755, 0.99278
Dipole moment mu (Debye): 1.6745
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1223.2504
Zero-point vibrational energy (Hartree): 0.147612
Internal energy at 0 K (Hartree): -364.759034
Internal energy at 298.15 K (Hartree): -364.750903
Enthalpy at 298.15 K (Hartree): -364.749959
Free energy at 298.15 K (Hartree): -364.791946
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1818.85993686
Atomization energy at 298.15 K (kcal/mol): -1829.756630645
Atomization enthalpy at 298.15 K (kcal/mol): -1839.832542658
Atomization free energy at 298.15 K (kcal/mol): -1696.89101253