Molecule SMILES: CC(=O)C12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 3.78307, 1.12766, 1.01943
Dipole moment mu (Debye): 2.2566
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1236.5408
Zero-point vibrational energy (Hartree): 0.155934
Internal energy at 0 K (Hartree): -422.989545
Internal energy at 298.15 K (Hartree): -422.980278
Enthalpy at 298.15 K (Hartree): -422.979334
Free energy at 298.15 K (Hartree): -423.024417
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1838.7601297771
Atomization energy at 298.15 K (kcal/mol): -1849.831898573
Atomization enthalpy at 298.15 K (kcal/mol): -1860.500806591
Atomization free energy at 298.15 K (kcal/mol): -1711.1317017761