Molecule SMILES: OCCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.71275, 0.84942, 0.71932
Dipole moment mu (Debye): 3.0637
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1585.5192
Zero-point vibrational energy (Hartree): 0.156097
Internal energy at 0 K (Hartree): -460.143359
Internal energy at 298.15 K (Hartree): -460.133306
Enthalpy at 298.15 K (Hartree): -460.132361
Free energy at 298.15 K (Hartree): -460.179488
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1798.6039463401
Atomization energy at 298.15 K (kcal/mol): -1809.1818655531
Atomization enthalpy at 298.15 K (kcal/mol): -1819.8501460621
Atomization free energy at 298.15 K (kcal/mol): -1671.5082734801