Molecule SMILES: C#CC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 6.25633, 1.75385, 1.68388
Dipole moment mu (Debye): 2.0248
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 768.8712
Zero-point vibrational energy (Hartree): 0.094697
Internal energy at 0 K (Hartree): -324.161603
Internal energy at 298.15 K (Hartree): -324.155586
Enthalpy at 298.15 K (Hartree): -324.154642
Free energy at 298.15 K (Hartree): -324.191456
Heat capacity at 298.15 K (cal/mol K): 24.077
Atomization energy at 0 K (kcal/mol): -1348.4998982571
Atomization energy at 298.15 K (kcal/mol): -1356.2797548391
Atomization enthalpy at 298.15 K (kcal/mol): -1363.391314336
Atomization free energy at 298.15 K (kcal/mol): -1260.4804658451