Molecule SMILES: C1C2C3CC4C=CC13N24
Rotational constants A, B, C (GHz): 3.18848, 2.23463, 1.78618
Dipole moment mu (Debye): 1.598
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 823.9806
Zero-point vibrational energy (Hartree): 0.151475
Internal energy at 0 K (Hartree): -364.74007
Internal energy at 298.15 K (Hartree): -364.73438
Enthalpy at 298.15 K (Hartree): -364.733436
Free energy at 298.15 K (Hartree): -364.769569
Heat capacity at 298.15 K (cal/mol K): 25.77
Atomization energy at 0 K (kcal/mol): -1806.9598561841
Atomization energy at 298.15 K (kcal/mol): -1819.3882994381
Atomization enthalpy at 298.15 K (kcal/mol): -1829.464211451
Atomization free energy at 298.15 K (kcal/mol): -1682.8492436371