Molecule SMILES: CC#CC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 6.03015, 0.9065, 0.88775
Dipole moment mu (Debye): 2.0813
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1347.4743
Zero-point vibrational energy (Hartree): 0.123233
Internal energy at 0 K (Hartree): -363.463513
Internal energy at 298.15 K (Hartree): -363.455644
Enthalpy at 298.15 K (Hartree): -363.4547
Free energy at 298.15 K (Hartree): -363.497806
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1633.760469585
Atomization energy at 298.15 K (kcal/mol): -1643.0444652401
Atomization enthalpy at 298.15 K (kcal/mol): -1651.934385243
Atomization free energy at 298.15 K (kcal/mol): -1526.0290969561