Molecule SMILES: Cc1nc(=O)cc(o1)O
Rotational constants A, B, C (GHz): 2.03017, 1.879, 0.98178
Dipole moment mu (Debye): 6.4258
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1119.7625
Zero-point vibrational energy (Hartree): 0.100287
Internal energy at 0 K (Hartree): -473.888486
Internal energy at 298.15 K (Hartree): -473.880514
Enthalpy at 298.15 K (Hartree): -473.87957
Free energy at 298.15 K (Hartree): -473.921232
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1490.7499134671
Atomization energy at 298.15 K (kcal/mol): -1498.19028768
Atomization enthalpy at 298.15 K (kcal/mol): -1505.894215673
Atomization free energy at 298.15 K (kcal/mol): -1394.650675171