Molecule SMILES: OC12C=CC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.7532, 2.41962, 1.65237
Dipole moment mu (Debye): 2.7691
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 820.2743
Zero-point vibrational energy (Hartree): 0.126252
Internal energy at 0 K (Hartree): -400.680062
Internal energy at 298.15 K (Hartree): -400.673932
Enthalpy at 298.15 K (Hartree): -400.672988
Free energy at 298.15 K (Hartree): -400.710028
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1632.9710632631
Atomization energy at 298.15 K (kcal/mol): -1643.3456695601
Atomization enthalpy at 298.15 K (kcal/mol): -1652.235589563
Atomization free energy at 298.15 K (kcal/mol): -1522.2684355191