Molecule SMILES: c1c[nH]c(=O)ncc1=O
Rotational constants A, B, C (GHz): 3.28788, 1.41838, 1.04833
Dipole moment mu (Debye): 4.2437
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1053.8447
Zero-point vibrational energy (Hartree): 0.091047
Internal energy at 0 K (Hartree): -452.794511
Internal energy at 298.15 K (Hartree): -452.787395
Enthalpy at 298.15 K (Hartree): -452.786451
Free energy at 298.15 K (Hartree): -452.826582
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1419.851436611
Atomization energy at 298.15 K (kcal/mol): -1426.9404057841
Atomization enthalpy at 298.15 K (kcal/mol): -1434.051337772
Atomization free energy at 298.15 K (kcal/mol): -1329.962027379