Molecule SMILES: CCC(O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.12292, 0.87516, 0.8657
Dipole moment mu (Debye): 3.5246
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1419.1923
Zero-point vibrational energy (Hartree): 0.157925
Internal energy at 0 K (Hartree): -460.197166
Internal energy at 298.15 K (Hartree): -460.187859
Enthalpy at 298.15 K (Hartree): -460.186915
Free energy at 298.15 K (Hartree): -460.231802
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1832.3683231031
Atomization energy at 298.15 K (kcal/mol): -1843.4143640301
Atomization enthalpy at 298.15 K (kcal/mol): -1854.0832720481
Atomization free energy at 298.15 K (kcal/mol): -1704.3357793061