Molecule SMILES: C#CC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.83776, 1.61758, 1.41245
Dipole moment mu (Debye): 2.038
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 926.2884
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -363.487322
Internal energy at 298.15 K (Hartree): -363.480756
Enthalpy at 298.15 K (Hartree): -363.479812
Free energy at 298.15 K (Hartree): -363.517985
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1648.7008313661
Atomization energy at 298.15 K (kcal/mol): -1658.8024712481
Atomization enthalpy at 298.15 K (kcal/mol): -1667.692391251
Atomization free energy at 298.15 K (kcal/mol): -1538.6916010671