Molecule SMILES: c1c(onc1N)C=O
Rotational constants A, B, C (GHz): 7.67757, 1.28647, 1.10319
Dipole moment mu (Debye): 5.4519
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 981.4036
Zero-point vibrational energy (Hartree): 0.084189
Internal energy at 0 K (Hartree): -414.658611
Internal energy at 298.15 K (Hartree): -414.651748
Enthalpy at 298.15 K (Hartree): -414.650804
Free energy at 298.15 K (Hartree): -414.689764
Heat capacity at 298.15 K (cal/mol K): 24.829
Atomization energy at 0 K (kcal/mol): -1238.421014459
Atomization energy at 298.15 K (kcal/mol): -1244.779563156
Atomization enthalpy at 298.15 K (kcal/mol): -1251.298126648
Atomization free energy at 298.15 K (kcal/mol): -1157.08267037