Molecule SMILES: Cc1c([nH]cc1CO)C
Rotational constants A, B, C (GHz): 3.06697, 1.14692, 0.84794
Dipole moment mu (Debye): 0.5863
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1372.7464
Zero-point vibrational energy (Hartree): 0.169861
Internal energy at 0 K (Hartree): -403.190478
Internal energy at 298.15 K (Hartree): -403.180157
Enthalpy at 298.15 K (Hartree): -403.179213
Free energy at 298.15 K (Hartree): -403.226656
Heat capacity at 298.15 K (cal/mol K): 36.474
Atomization energy at 0 K (kcal/mol): -1952.5764571791
Atomization energy at 298.15 K (kcal/mol): -1963.8753842331
Atomization enthalpy at 298.15 K (kcal/mol): -1975.137288256
Atomization free energy at 298.15 K (kcal/mol): -1819.0299917991