Molecule SMILES: CC12OC3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.71133, 1.80899, 1.29744
Dipole moment mu (Debye): 3.5957
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 959.1182
Zero-point vibrational energy (Hartree): 0.110059
Internal energy at 0 K (Hartree): -457.704993
Internal energy at 298.15 K (Hartree): -457.697018
Enthalpy at 298.15 K (Hartree): -457.696074
Free energy at 298.15 K (Hartree): -457.737158
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1524.2105758741
Atomization energy at 298.15 K (kcal/mol): -1532.5382478131
Atomization enthalpy at 298.15 K (kcal/mol): -1540.8351718111
Atomization free energy at 298.15 K (kcal/mol): -1421.3693808821