Molecule SMILES: CC12OC1C(O)C=C2
Rotational constants A, B, C (GHz): 4.30705, 1.83223, 1.49782
Dipole moment mu (Debye): 2.3518
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 858.3873
Zero-point vibrational energy (Hartree): 0.130193
Internal energy at 0 K (Hartree): -383.726798
Internal energy at 298.15 K (Hartree): -383.719573
Enthalpy at 298.15 K (Hartree): -383.718629
Free energy at 298.15 K (Hartree): -383.757873
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1578.074693416
Atomization energy at 298.15 K (kcal/mol): -1587.761549849
Atomization enthalpy at 298.15 K (kcal/mol): -1596.652097361
Atomization free energy at 298.15 K (kcal/mol): -1470.561693919