Molecule SMILES: COCC(O)C(C)CO
Rotational constants A, B, C (GHz): 3.77031, 0.70988, 0.62438
Dipole moment mu (Debye): 2.8663
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1824.4465
Zero-point vibrational energy (Hartree): 0.202938
Internal energy at 0 K (Hartree): -462.546372
Internal energy at 298.15 K (Hartree): -462.534948
Enthalpy at 298.15 K (Hartree): -462.534004
Free energy at 298.15 K (Hartree): -462.583371
Heat capacity at 298.15 K (cal/mol K): 40.613
Atomization energy at 0 K (kcal/mol): -2050.8129911291
Atomization energy at 298.15 K (kcal/mol): -2064.084806479
Atomization enthalpy at 298.15 K (kcal/mol): -2077.125698517
Atomization free energy at 298.15 K (kcal/mol): -1897.521327555