Molecule SMILES: CC12C3C4N1C4(C#C)C23
Rotational constants A, B, C (GHz): 4.27153, 1.26309, 1.19031
Dipole moment mu (Debye): 1.996
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1075.9484
Zero-point vibrational energy (Hartree): 0.122239
Internal energy at 0 K (Hartree): -363.461723
Internal energy at 298.15 K (Hartree): -363.454035
Enthalpy at 298.15 K (Hartree): -363.453091
Free energy at 298.15 K (Hartree): -363.493555
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1632.637228475
Atomization energy at 298.15 K (kcal/mol): -1642.034803259
Atomization enthalpy at 298.15 K (kcal/mol): -1650.924723262
Atomization free energy at 298.15 K (kcal/mol): -1523.3615561971