Molecule SMILES: CC12OC1C(C)(O)C2=O
Rotational constants A, B, C (GHz): 2.4978, 1.50528, 1.28585
Dipole moment mu (Debye): 2.6806
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1064.7322
Zero-point vibrational energy (Hartree): 0.131655
Internal energy at 0 K (Hartree): -458.939932
Internal energy at 298.15 K (Hartree): -458.930427
Enthalpy at 298.15 K (Hartree): -458.929483
Free energy at 298.15 K (Hartree): -458.973966
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -1671.2942929111
Atomization energy at 298.15 K (kcal/mol): -1680.438981568
Atomization enthalpy at 298.15 K (kcal/mol): -1689.921897576
Atomization free energy at 298.15 K (kcal/mol): -1556.2549504681