Molecule SMILES: O=CCC1COCC1=O
Rotational constants A, B, C (GHz): 3.37221, 1.01154, 0.81765
Dipole moment mu (Debye): 2.7769
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1345.087
Zero-point vibrational energy (Hartree): 0.134423
Internal energy at 0 K (Hartree): -458.98685
Internal energy at 298.15 K (Hartree): -458.978132
Enthalpy at 298.15 K (Hartree): -458.977188
Free energy at 298.15 K (Hartree): -459.021557
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1700.7357601731
Atomization energy at 298.15 K (kcal/mol): -1710.3742984131
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8572144211
Atomization free energy at 298.15 K (kcal/mol): -1586.118731287