Molecule SMILES: CC12OC1C(C)(O)C=C2
Rotational constants A, B, C (GHz): 3.03219, 1.3406, 1.27869
Dipole moment mu (Debye): 3.0655
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1102.1515
Zero-point vibrational energy (Hartree): 0.156771
Internal energy at 0 K (Hartree): -423.015456
Internal energy at 298.15 K (Hartree): -423.006491
Enthalpy at 298.15 K (Hartree): -423.005547
Free energy at 298.15 K (Hartree): -423.048341
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1855.019515476
Atomization energy at 298.15 K (kcal/mol): -1866.28079199
Atomization enthalpy at 298.15 K (kcal/mol): -1876.949700008
Atomization free energy at 298.15 K (kcal/mol): -1726.144227092