Molecule SMILES: CCC12OC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.12614, 1.67295, 1.1495
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1101.1981
Zero-point vibrational energy (Hartree): 0.133697
Internal energy at 0 K (Hartree): -458.907401
Internal energy at 298.15 K (Hartree): -458.898766
Enthalpy at 298.15 K (Hartree): -458.897821
Free energy at 298.15 K (Hartree): -458.940919
Heat capacity at 298.15 K (cal/mol K): 32.086
Atomization energy at 0 K (kcal/mol): -1650.8807976321
Atomization energy at 298.15 K (kcal/mol): -1660.5714191191
Atomization enthalpy at 298.15 K (kcal/mol): -1670.0537076181
Atomization free energy at 298.15 K (kcal/mol): -1535.5176605451