Molecule SMILES: O=C1C2C=CC3C2N13
Rotational constants A, B, C (GHz): 4.02865, 2.49477, 2.07246
Dipole moment mu (Debye): 4.0198
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 667.7867
Zero-point vibrational energy (Hartree): 0.097102
Internal energy at 0 K (Hartree): -361.43558
Internal energy at 298.15 K (Hartree): -361.430097
Enthalpy at 298.15 K (Hartree): -361.429152
Free energy at 298.15 K (Hartree): -361.464963
Heat capacity at 298.15 K (cal/mol K): 22.137
Atomization energy at 0 K (kcal/mol): -1383.7470787871
Atomization energy at 298.15 K (kcal/mol): -1391.8613976661
Atomization enthalpy at 298.15 K (kcal/mol): -1398.972329654
Atomization free energy at 298.15 K (kcal/mol): -1295.1766934731