Molecule SMILES: OC1COCC(O)C1=O
Rotational constants A, B, C (GHz): 2.26537, 1.68956, 1.03905
Dipole moment mu (Debye): 0.5749
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1105.056
Zero-point vibrational energy (Hartree): 0.136018
Internal energy at 0 K (Hartree): -496.115184
Internal energy at 298.15 K (Hartree): -496.106962
Enthalpy at 298.15 K (Hartree): -496.106018
Free energy at 298.15 K (Hartree): -496.147807
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1644.5906474161
Atomization energy at 298.15 K (kcal/mol): -1654.539802611
Atomization enthalpy at 298.15 K (kcal/mol): -1664.022718619
Atomization free energy at 298.15 K (kcal/mol): -1528.409866102