Molecule SMILES: CC1C(CO)C1OC=O
Rotational constants A, B, C (GHz): 2.05375, 1.22148, 0.91536
Dipole moment mu (Debye): 3.9043
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1327.2768
Zero-point vibrational energy (Hartree): 0.15717
Internal energy at 0 K (Hartree): -460.161115
Internal energy at 298.15 K (Hartree): -460.151179
Enthalpy at 298.15 K (Hartree): -460.150235
Free energy at 298.15 K (Hartree): -460.196958
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1809.7459961441
Atomization energy at 298.15 K (kcal/mol): -1820.39733391
Atomization enthalpy at 298.15 K (kcal/mol): -1831.0662419281
Atomization free energy at 298.15 K (kcal/mol): -1682.47085571