Molecule SMILES: Cc1nc(on1)OC=O
Rotational constants A, B, C (GHz): 7.26513, 0.87141, 0.78546
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1359.8263
Zero-point vibrational energy (Hartree): 0.087815
Internal energy at 0 K (Hartree): -489.905856
Internal energy at 298.15 K (Hartree): -489.897782
Enthalpy at 298.15 K (Hartree): -489.896837
Free energy at 298.15 K (Hartree): -489.939618
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1353.0455734531
Atomization energy at 298.15 K (kcal/mol): -1359.532761495
Atomization enthalpy at 298.15 K (kcal/mol): -1366.643065974
Atomization free energy at 298.15 K (kcal/mol): -1263.961258268