Molecule SMILES: CNc1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 2.92628, 1.26113, 0.88784
Dipole moment mu (Debye): 2.1308
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1253.3548
Zero-point vibrational energy (Hartree): 0.125815
Internal energy at 0 K (Hartree): -434.121891
Internal energy at 298.15 K (Hartree): -434.113316
Enthalpy at 298.15 K (Hartree): -434.112372
Free energy at 298.15 K (Hartree): -434.155551
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1612.671774622
Atomization energy at 298.15 K (kcal/mol): -1621.510866396
Atomization enthalpy at 298.15 K (kcal/mol): -1630.400786399
Atomization free energy at 298.15 K (kcal/mol): -1503.670951286