Molecule SMILES: Cc1nc(co1)OC=O
Rotational constants A, B, C (GHz): 4.87427, 0.92456, 0.78491
Dipole moment mu (Debye): 4.438
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1364.0402
Zero-point vibrational energy (Hartree): 0.09988
Internal energy at 0 K (Hartree): -473.879105
Internal energy at 298.15 K (Hartree): -473.870818
Enthalpy at 298.15 K (Hartree): -473.869874
Free energy at 298.15 K (Hartree): -473.913331
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1484.863251538
Atomization energy at 298.15 K (kcal/mol): -1492.105960416
Atomization enthalpy at 298.15 K (kcal/mol): -1499.809888409
Atomization free energy at 298.15 K (kcal/mol): -1389.692726562