Molecule SMILES: CC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.14833, 1.86552, 1.34796
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 900.7671
Zero-point vibrational energy (Hartree): 0.10398
Internal energy at 0 K (Hartree): -419.684596
Internal energy at 298.15 K (Hartree): -419.676622
Enthalpy at 298.15 K (Hartree): -419.675678
Free energy at 298.15 K (Hartree): -419.717746
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1415.2593257491
Atomization energy at 298.15 K (kcal/mol): -1422.6984449441
Atomization enthalpy at 298.15 K (kcal/mol): -1430.403000446
Atomization free energy at 298.15 K (kcal/mol): -1322.163345527