Molecule SMILES: CNc1concc1=O
Rotational constants A, B, C (GHz): 2.74626, 1.49559, 0.97534
Dipole moment mu (Debye): 3.4862
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1142.6813
Zero-point vibrational energy (Hartree): 0.112795
Internal energy at 0 K (Hartree): -453.932936
Internal energy at 298.15 K (Hartree): -453.924833
Enthalpy at 298.15 K (Hartree): -453.923889
Free energy at 298.15 K (Hartree): -453.965936
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1506.371750022
Atomization energy at 298.15 K (kcal/mol): -1514.6184733
Atomization enthalpy at 298.15 K (kcal/mol): -1522.915397298
Atomization free energy at 298.15 K (kcal/mol): -1403.694334879