Molecule SMILES: CC12C3NC3C1C2C#C
Rotational constants A, B, C (GHz): 2.47805, 1.63943, 1.23867
Dipole moment mu (Debye): 2.6296
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1069.4672
Zero-point vibrational energy (Hartree): 0.145939
Internal energy at 0 K (Hartree): -364.684026
Internal energy at 298.15 K (Hartree): -364.675759
Enthalpy at 298.15 K (Hartree): -364.674815
Free energy at 298.15 K (Hartree): -364.716312
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1771.791741788
Atomization energy at 298.15 K (kcal/mol): -1782.6030943491
Atomization enthalpy at 298.15 K (kcal/mol): -1792.679006362
Atomization free energy at 298.15 K (kcal/mol): -1649.429996824