Molecule SMILES: OC12C=CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.03387, 1.91427, 1.35305
Dipole moment mu (Debye): 3.1719
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 901.9321
Zero-point vibrational energy (Hartree): 0.110322
Internal energy at 0 K (Hartree): -457.664833
Internal energy at 298.15 K (Hartree): -457.657435
Enthalpy at 298.15 K (Hartree): -457.656491
Free energy at 298.15 K (Hartree): -457.69602
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1499.0098144341
Atomization energy at 298.15 K (kcal/mol): -1507.6995590661
Atomization enthalpy at 298.15 K (kcal/mol): -1515.9964830641
Atomization free energy at 298.15 K (kcal/mol): -1395.55491564