Molecule SMILES: O=C1C=C2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.32044, 1.71992, 1.54556
Dipole moment mu (Debye): 3.737
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 830.1505
Zero-point vibrational energy (Hartree): 0.101737
Internal energy at 0 K (Hartree): -399.423194
Internal energy at 298.15 K (Hartree): -399.417402
Enthalpy at 298.15 K (Hartree): -399.416458
Free energy at 298.15 K (Hartree): -399.453128
Heat capacity at 298.15 K (cal/mol K): 24.268
Atomization energy at 0 K (kcal/mol): -1472.1267013651
Atomization energy at 298.15 K (kcal/mol): -1480.9363002161
Atomization enthalpy at 298.15 K (kcal/mol): -1488.640228209
Atomization free energy at 298.15 K (kcal/mol): -1374.7749551051