Molecule SMILES: CC12OC3C1C3(O)C2=O
Rotational constants A, B, C (GHz): 2.7305, 1.78497, 1.30448
Dipole moment mu (Debye): 2.9516
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 961.9887
Zero-point vibrational energy (Hartree): 0.109833
Internal energy at 0 K (Hartree): -457.705545
Internal energy at 298.15 K (Hartree): -457.697499
Enthalpy at 298.15 K (Hartree): -457.696555
Free energy at 298.15 K (Hartree): -457.737785
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1524.556960842
Atomization energy at 298.15 K (kcal/mol): -1532.840079642
Atomization enthalpy at 298.15 K (kcal/mol): -1541.13700364
Atomization free energy at 298.15 K (kcal/mol): -1421.762829025