Molecule SMILES: C1COC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.2487, 1.30754, 0.99668
Dipole moment mu (Debye): 2.3026
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1122.787
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -457.815158
Internal energy at 298.15 K (Hartree): -457.807566
Enthalpy at 298.15 K (Hartree): -457.806622
Free energy at 298.15 K (Hartree): -457.847914
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1593.3401048591
Atomization energy at 298.15 K (kcal/mol): -1601.9081127451
Atomization enthalpy at 298.15 K (kcal/mol): -1610.2050367431
Atomization free energy at 298.15 K (kcal/mol): -1490.869767686