Molecule SMILES: CC1(O)C=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.60989, 1.48449, 1.19436
Dipole moment mu (Debye): 1.5942
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1075.8296
Zero-point vibrational energy (Hartree): 0.133606
Internal energy at 0 K (Hartree): -458.97963
Internal energy at 298.15 K (Hartree): -458.970561
Enthalpy at 298.15 K (Hartree): -458.969616
Free energy at 298.15 K (Hartree): -459.013414
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1696.2051451931
Atomization energy at 298.15 K (kcal/mol): -1705.623427774
Atomization enthalpy at 298.15 K (kcal/mol): -1715.105716273
Atomization free energy at 298.15 K (kcal/mol): -1581.0089255001