Molecule SMILES: CC#CC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 5.80713, 0.92987, 0.90952
Dipole moment mu (Debye): 1.8806
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1327.6529
Zero-point vibrational energy (Hartree): 0.123119
Internal energy at 0 K (Hartree): -363.463358
Internal energy at 298.15 K (Hartree): -363.455506
Enthalpy at 298.15 K (Hartree): -363.454562
Free energy at 298.15 K (Hartree): -363.497139
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1633.6632056901
Atomization energy at 298.15 K (kcal/mol): -1642.9578689981
Atomization enthalpy at 298.15 K (kcal/mol): -1651.847789001
Atomization free energy at 298.15 K (kcal/mol): -1525.6105484531