Molecule SMILES: Cc1c(=O)[nH]cnc1O
Rotational constants A, B, C (GHz): 2.36784, 1.8825, 1.05552
Dipole moment mu (Debye): 3.5065
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1058.0838
Zero-point vibrational energy (Hartree): 0.114436
Internal energy at 0 K (Hartree): -454.036553
Internal energy at 298.15 K (Hartree): -454.028596
Enthalpy at 298.15 K (Hartree): -454.027652
Free energy at 298.15 K (Hartree): -454.069895
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1571.3923500751
Atomization energy at 298.15 K (kcal/mol): -1579.7306896671
Atomization enthalpy at 298.15 K (kcal/mol): -1588.027613665
Atomization free energy at 298.15 K (kcal/mol): -1468.92954301