Molecule SMILES: OCC1(CC1O)OC=O
Rotational constants A, B, C (GHz): 2.30578, 1.23135, 1.03115
Dipole moment mu (Debye): 4.2305
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1208.5113
Zero-point vibrational energy (Hartree): 0.132823
Internal energy at 0 K (Hartree): -496.08728
Internal energy at 298.15 K (Hartree): -496.077712
Enthalpy at 298.15 K (Hartree): -496.076768
Free energy at 298.15 K (Hartree): -496.121893
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1627.0806362801
Atomization energy at 298.15 K (kcal/mol): -1636.185164361
Atomization enthalpy at 298.15 K (kcal/mol): -1645.668080369
Atomization free energy at 298.15 K (kcal/mol): -1512.1485978761