Molecule SMILES: c1cnccc1C=O
Rotational constants A, B, C (GHz): 5.54545, 1.56044, 1.21777
Dipole moment mu (Debye): 1.6094
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 907.3817
Zero-point vibrational energy (Hartree): 0.097846
Internal energy at 0 K (Hartree): -361.531106
Internal energy at 298.15 K (Hartree): -361.524893
Enthalpy at 298.15 K (Hartree): -361.523949
Free energy at 298.15 K (Hartree): -361.561669
Heat capacity at 298.15 K (cal/mol K): 22.879
Atomization energy at 0 K (kcal/mol): -1443.6905035211
Atomization energy at 298.15 K (kcal/mol): -1451.34674083
Atomization enthalpy at 298.15 K (kcal/mol): -1458.458300327
Atomization free energy at 298.15 K (kcal/mol): -1355.860578827