Molecule SMILES: Cc1ncc(o1)OC=O
Rotational constants A, B, C (GHz): 5.7335, 0.87388, 0.78918
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1379.8833
Zero-point vibrational energy (Hartree): 0.09985
Internal energy at 0 K (Hartree): -473.875749
Internal energy at 298.15 K (Hartree): -473.867558
Enthalpy at 298.15 K (Hartree): -473.866614
Free energy at 298.15 K (Hartree): -473.909716
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1482.7573313341
Atomization energy at 298.15 K (kcal/mol): -1490.060281076
Atomization enthalpy at 298.15 K (kcal/mol): -1497.7642090691
Atomization free energy at 298.15 K (kcal/mol): -1387.424281527