Molecule SMILES: c1cc(=O)onc1CO
Rotational constants A, B, C (GHz): 4.80074, 1.03415, 0.8554
Dipole moment mu (Debye): 6.7979
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1253.9004
Zero-point vibrational energy (Hartree): 0.099774
Internal energy at 0 K (Hartree): -473.814133
Internal energy at 298.15 K (Hartree): -473.806107
Enthalpy at 298.15 K (Hartree): -473.805163
Free energy at 298.15 K (Hartree): -473.847347
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1444.0927367901
Atomization energy at 298.15 K (kcal/mol): -1451.499225517
Atomization enthalpy at 298.15 K (kcal/mol): -1459.20315351
Atomization free energy at 298.15 K (kcal/mol): -1348.287172706