Molecule SMILES: O=CC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 2.77902, 1.45759, 1.05197
Dipole moment mu (Debye): 0.6531
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1088.6115
Zero-point vibrational energy (Hartree): 0.110623
Internal energy at 0 K (Hartree): -457.731272
Internal energy at 298.15 K (Hartree): -457.723225
Enthalpy at 298.15 K (Hartree): -457.722281
Free energy at 298.15 K (Hartree): -457.764616
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1540.7008848851
Atomization energy at 298.15 K (kcal/mol): -1548.9833761761
Atomization enthalpy at 298.15 K (kcal/mol): -1557.280300174
Atomization free energy at 298.15 K (kcal/mol): -1438.599523004