Molecule SMILES: C1C2C=CC3C4CC23N14
Rotational constants A, B, C (GHz): 2.77421, 1.72382, 1.15296
Dipole moment mu (Debye): 2.0248
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1062.1693
Zero-point vibrational energy (Hartree): 0.150313
Internal energy at 0 K (Hartree): -364.806244
Internal energy at 298.15 K (Hartree): -364.798968
Enthalpy at 298.15 K (Hartree): -364.798024
Free energy at 298.15 K (Hartree): -364.838157
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1848.4846367501
Atomization energy at 298.15 K (kcal/mol): -1859.9178507301
Atomization enthalpy at 298.15 K (kcal/mol): -1869.993762743
Atomization free energy at 298.15 K (kcal/mol): -1725.8888309291