Molecule SMILES: c1coc(c1C=O)CO
Rotational constants A, B, C (GHz): 1.94702, 1.7251, 0.93863
Dipole moment mu (Debye): 3.5457
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1171.0867
Zero-point vibrational energy (Hartree): 0.112513
Internal energy at 0 K (Hartree): -457.796143
Internal energy at 298.15 K (Hartree): -457.787964
Enthalpy at 298.15 K (Hartree): -457.78702
Free energy at 298.15 K (Hartree): -457.829548
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1581.408021224
Atomization energy at 298.15 K (kcal/mol): -1589.607681327
Atomization enthalpy at 298.15 K (kcal/mol): -1597.904605325
Atomization free energy at 298.15 K (kcal/mol): -1479.344937392