Molecule SMILES: C1C2C3C4C(CC=C24)N13
Rotational constants A, B, C (GHz): 3.08702, 2.18778, 2.03519
Dipole moment mu (Debye): 0.6678
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 795.959
Zero-point vibrational energy (Hartree): 0.150515
Internal energy at 0 K (Hartree): -364.688049
Internal energy at 298.15 K (Hartree): -364.682281
Enthalpy at 298.15 K (Hartree): -364.681336
Free energy at 298.15 K (Hartree): -364.717638
Heat capacity at 298.15 K (cal/mol K): 25.722
Atomization energy at 0 K (kcal/mol): -1774.316210495
Atomization energy at 298.15 K (kcal/mol): -1786.6957080471
Atomization enthalpy at 298.15 K (kcal/mol): -1796.770992551
Atomization free energy at 298.15 K (kcal/mol): -1650.2620737581