Molecule SMILES: C#CC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.53545, 1.44976, 1.31064
Dipole moment mu (Debye): 1.172
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 963.5668
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -363.517904
Internal energy at 298.15 K (Hartree): -363.511287
Enthalpy at 298.15 K (Hartree): -363.510343
Free energy at 298.15 K (Hartree): -363.548614
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1667.891311604
Atomization energy at 298.15 K (kcal/mol): -1677.960948527
Atomization enthalpy at 298.15 K (kcal/mol): -1686.85086853
Atomization free energy at 298.15 K (kcal/mol): -1557.911574228