Molecule SMILES: Cc1c(n(c(=O)[nH]1)C)O
Rotational constants A, B, C (GHz): 2.42045, 1.61963, 0.98497
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1166.8476
Zero-point vibrational energy (Hartree): 0.134957
Internal energy at 0 K (Hartree): -455.20619
Internal energy at 298.15 K (Hartree): -455.196507
Enthalpy at 298.15 K (Hartree): -455.195563
Free energy at 298.15 K (Hartree): -455.240482
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1677.498474394
Atomization energy at 298.15 K (kcal/mol): -1686.53083894
Atomization enthalpy at 298.15 K (kcal/mol): -1696.013754948
Atomization free energy at 298.15 K (kcal/mol): -1562.260839107