Molecule SMILES: CC12OC1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.66822, 1.71407, 1.17599
Dipole moment mu (Debye): 4.5511
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1017.4454
Zero-point vibrational energy (Hartree): 0.110834
Internal energy at 0 K (Hartree): -457.783443
Internal energy at 298.15 K (Hartree): -457.775417
Enthalpy at 298.15 K (Hartree): -457.774473
Free energy at 298.15 K (Hartree): -457.816181
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1573.4386569241
Atomization energy at 298.15 K (kcal/mol): -1581.7343259041
Atomization enthalpy at 298.15 K (kcal/mol): -1590.0312499021
Atomization free energy at 298.15 K (kcal/mol): -1470.957024589