Molecule SMILES: Cc1[nH]c(=O)cc(n1)O
Rotational constants A, B, C (GHz): 1.966, 1.88102, 0.96708
Dipole moment mu (Debye): 4.6327
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1146.1839
Zero-point vibrational energy (Hartree): 0.114166
Internal energy at 0 K (Hartree): -454.041732
Internal energy at 298.15 K (Hartree): -454.033884
Enthalpy at 298.15 K (Hartree): -454.032939
Free energy at 298.15 K (Hartree): -454.074384
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1574.6422191861
Atomization energy at 298.15 K (kcal/mol): -1583.048957259
Atomization enthalpy at 298.15 K (kcal/mol): -1591.345253748
Atomization free energy at 298.15 K (kcal/mol): -1471.746430911