Molecule SMILES: Cc1c[nH]c(n1)C(=O)C
Rotational constants A, B, C (GHz): 3.90686, 1.09792, 0.86621
Dipole moment mu (Debye): 2.3123
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1316.2275
Zero-point vibrational energy (Hartree): 0.135812
Internal energy at 0 K (Hartree): -418.088442
Internal energy at 298.15 K (Hartree): -418.079445
Enthalpy at 298.15 K (Hartree): -418.078501
Free energy at 298.15 K (Hartree): -418.123082
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1740.286397425
Atomization energy at 298.15 K (kcal/mol): -1749.7498606541
Atomization enthalpy at 298.15 K (kcal/mol): -1759.232776662
Atomization free energy at 298.15 K (kcal/mol): -1625.523158942