Molecule SMILES: CCC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 2.57757, 1.32754, 1.17458
Dipole moment mu (Debye): 3.1432
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1149.4665
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -423.000721
Internal energy at 298.15 K (Hartree): -422.991892
Enthalpy at 298.15 K (Hartree): -422.990947
Free energy at 298.15 K (Hartree): -423.035137
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1845.7731703611
Atomization energy at 298.15 K (kcal/mol): -1857.119788099
Atomization enthalpy at 298.15 K (kcal/mol): -1867.788068608
Atomization free energy at 298.15 K (kcal/mol): -1717.8585982561