Molecule SMILES: Cc1c([nH]nc1N)C=O
Rotational constants A, B, C (GHz): 3.2478, 1.25031, 0.90905
Dipole moment mu (Debye): 3.1563
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1219.3213
Zero-point vibrational energy (Hartree): 0.125121
Internal energy at 0 K (Hartree): -434.108954
Internal energy at 298.15 K (Hartree): -434.100149
Enthalpy at 298.15 K (Hartree): -434.099205
Free energy at 298.15 K (Hartree): -434.142492
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1604.553690689
Atomization energy at 298.15 K (kcal/mol): -1613.248455393
Atomization enthalpy at 298.15 K (kcal/mol): -1622.138375396
Atomization free energy at 298.15 K (kcal/mol): -1495.476311255