Molecule SMILES: CC1(OCCC1=O)C=O
Rotational constants A, B, C (GHz): 2.44678, 1.51011, 1.24598
Dipole moment mu (Debye): 4.0109
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1063.1867
Zero-point vibrational energy (Hartree): 0.133232
Internal energy at 0 K (Hartree): -458.994774
Internal energy at 298.15 K (Hartree): -458.985806
Enthalpy at 298.15 K (Hartree): -458.984861
Free energy at 298.15 K (Hartree): -459.028917
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1705.7081414891
Atomization energy at 298.15 K (kcal/mol): -1715.1898024791
Atomization enthalpy at 298.15 K (kcal/mol): -1724.672090978
Atomization free energy at 298.15 K (kcal/mol): -1590.7371975271