Molecule SMILES: c1c(cncc1N)C=O
Rotational constants A, B, C (GHz): 3.77358, 1.14724, 0.88042
Dipole moment mu (Debye): 5.3448
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1232.5576
Zero-point vibrational energy (Hartree): 0.114429
Internal energy at 0 K (Hartree): -416.877124
Internal energy at 298.15 K (Hartree): -416.869461
Enthalpy at 298.15 K (Hartree): -416.868517
Free energy at 298.15 K (Hartree): -416.909294
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1608.025070477
Atomization energy at 298.15 K (kcal/mol): -1616.548525224
Atomization enthalpy at 298.15 K (kcal/mol): -1624.845449222
Atomization free energy at 298.15 K (kcal/mol): -1505.082846536