Molecule SMILES: C#CC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 6.06198, 1.77584, 1.70563
Dipole moment mu (Debye): 2.1066
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 763.6568
Zero-point vibrational energy (Hartree): 0.094698
Internal energy at 0 K (Hartree): -324.162452
Internal energy at 298.15 K (Hartree): -324.156433
Enthalpy at 298.15 K (Hartree): -324.155488
Free energy at 298.15 K (Hartree): -324.192315
Heat capacity at 298.15 K (cal/mol K): 24.063
Atomization energy at 0 K (kcal/mol): -1349.032653398
Atomization energy at 298.15 K (kcal/mol): -1356.8112549621
Atomization enthalpy at 298.15 K (kcal/mol): -1363.92218695
Atomization free energy at 298.15 K (kcal/mol): -1261.0194960761