Molecule SMILES: O=C1C=C2C=CC3C2N13
Rotational constants A, B, C (GHz): 4.52258, 1.41724, 1.15756
Dipole moment mu (Debye): 7.6689
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.1412
HOMO-LUMO gap (Hartree): 0.0714
Electronic spatial extent r2 (Bohr^2): 992.2239
Zero-point vibrational energy (Hartree): 0.101532
Internal energy at 0 K (Hartree): -399.50719
Internal energy at 298.15 K (Hartree): -399.500644
Enthalpy at 298.15 K (Hartree): -399.4997
Free energy at 298.15 K (Hartree): -399.538276
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1524.834947329
Atomization energy at 298.15 K (kcal/mol): -1533.1714043941
Atomization enthalpy at 298.15 K (kcal/mol): -1540.875332387
Atomization free energy at 298.15 K (kcal/mol): -1428.2060914371