Molecule SMILES: Cc1c(c[nH]n1)C(=O)C
Rotational constants A, B, C (GHz): 2.65641, 1.49162, 0.96661
Dipole moment mu (Debye): 4.3094
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1183.1331
Zero-point vibrational energy (Hartree): 0.136096
Internal energy at 0 K (Hartree): -418.064826
Internal energy at 298.15 K (Hartree): -418.055995
Enthalpy at 298.15 K (Hartree): -418.05505
Free energy at 298.15 K (Hartree): -418.098717
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1725.467144881
Atomization energy at 298.15 K (kcal/mol): -1735.0347746041
Atomization enthalpy at 298.15 K (kcal/mol): -1744.517063103
Atomization free energy at 298.15 K (kcal/mol): -1610.2339021571