Molecule SMILES: Cc1c[nH]c(=O)nc1O
Rotational constants A, B, C (GHz): 3.18369, 1.4212, 0.98856
Dipole moment mu (Debye): 4.7996
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1125.8851
Zero-point vibrational energy (Hartree): 0.114563
Internal energy at 0 K (Hartree): -454.03763
Internal energy at 298.15 K (Hartree): -454.029896
Enthalpy at 298.15 K (Hartree): -454.028951
Free energy at 298.15 K (Hartree): -454.069942
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1572.068177268
Atomization energy at 298.15 K (kcal/mol): -1580.546451367
Atomization enthalpy at 298.15 K (kcal/mol): -1588.842747856
Atomization free energy at 298.15 K (kcal/mol): -1468.9590359331