Molecule SMILES: CC1(CO)COCC1=O
Rotational constants A, B, C (GHz): 2.28646, 1.4891, 1.27771
Dipole moment mu (Debye): 2.2
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1089.2741
Zero-point vibrational energy (Hartree): 0.158284
Internal energy at 0 K (Hartree): -460.180361
Internal energy at 298.15 K (Hartree): -460.171299
Enthalpy at 298.15 K (Hartree): -460.170355
Free energy at 298.15 K (Hartree): -460.214001
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1821.8230343581
Atomization energy at 298.15 K (kcal/mol): -1833.02281499
Atomization enthalpy at 298.15 K (kcal/mol): -1843.691723008
Atomization free energy at 298.15 K (kcal/mol): -1693.165491597