Molecule SMILES: CC1(O)C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.27415, 1.8172, 1.40432
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 979.8492
Zero-point vibrational energy (Hartree): 0.134252
Internal energy at 0 K (Hartree): -458.973384
Internal energy at 298.15 K (Hartree): -458.965038
Enthalpy at 298.15 K (Hartree): -458.964093
Free energy at 298.15 K (Hartree): -459.006251
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1692.2857239791
Atomization energy at 298.15 K (kcal/mol): -1702.157695567
Atomization enthalpy at 298.15 K (kcal/mol): -1711.639984066
Atomization free energy at 298.15 K (kcal/mol): -1576.5140785331