Molecule SMILES: COC12C(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.10031, 1.6623, 1.2518
Dipole moment mu (Debye): 3.7718
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1071.5332
Zero-point vibrational energy (Hartree): 0.133633
Internal energy at 0 K (Hartree): -458.928824
Internal energy at 298.15 K (Hartree): -458.919918
Enthalpy at 298.15 K (Hartree): -458.918974
Free energy at 298.15 K (Hartree): -458.962612
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1664.3239229391
Atomization energy at 298.15 K (kcal/mol): -1673.844489487
Atomization enthalpy at 298.15 K (kcal/mol): -1683.327405495
Atomization free energy at 298.15 K (kcal/mol): -1549.130213282