Molecule SMILES: CC12C3C4C(N13)C24C#C
Rotational constants A, B, C (GHz): 2.97926, 1.65667, 1.2555
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1005.8968
Zero-point vibrational energy (Hartree): 0.122353
Internal energy at 0 K (Hartree): -363.463734
Internal energy at 298.15 K (Hartree): -363.456033
Enthalpy at 298.15 K (Hartree): -363.455089
Free energy at 298.15 K (Hartree): -363.495618
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1633.899149074
Atomization energy at 298.15 K (kcal/mol): -1643.2885662411
Atomization enthalpy at 298.15 K (kcal/mol): -1652.178486244
Atomization free energy at 298.15 K (kcal/mol): -1524.656107264