Molecule SMILES: COC(C)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.08275, 1.18354, 1.00455
Dipole moment mu (Debye): 3.6589
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1294.0449
Zero-point vibrational energy (Hartree): 0.153624
Internal energy at 0 K (Hartree): -460.166128
Internal energy at 298.15 K (Hartree): -460.15533
Enthalpy at 298.15 K (Hartree): -460.154385
Free energy at 298.15 K (Hartree): -460.203101
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -1812.8916987611
Atomization energy at 298.15 K (kcal/mol): -1823.002123769
Atomization enthalpy at 298.15 K (kcal/mol): -1833.670404278
Atomization free energy at 298.15 K (kcal/mol): -1686.325643497