Molecule SMILES: C1N2C3C4C=CCC13C24
Rotational constants A, B, C (GHz): 3.53972, 1.95745, 1.49449
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 891.3398
Zero-point vibrational energy (Hartree): 0.150749
Internal energy at 0 K (Hartree): -364.720289
Internal energy at 298.15 K (Hartree): -364.714242
Enthalpy at 298.15 K (Hartree): -364.713298
Free energy at 298.15 K (Hartree): -364.750225
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1794.547100655
Atomization energy at 298.15 K (kcal/mol): -1806.7515231961
Atomization enthalpy at 298.15 K (kcal/mol): -1816.827435209
Atomization free energy at 298.15 K (kcal/mol): -1670.710709541