Molecule SMILES: CC(=O)C12CC3C1OC23
Rotational constants A, B, C (GHz): 2.9933, 1.60169, 1.19982
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1029.6916
Zero-point vibrational energy (Hartree): 0.134248
Internal energy at 0 K (Hartree): -421.748603
Internal energy at 298.15 K (Hartree): -421.740718
Enthalpy at 298.15 K (Hartree): -421.739774
Free energy at 298.15 K (Hartree): -421.781533
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1687.9094762131
Atomization energy at 298.15 K (kcal/mol): -1698.0713569591
Atomization enthalpy at 298.15 K (kcal/mol): -1707.554272967
Atomization free energy at 298.15 K (kcal/mol): -1572.4333875061