Molecule SMILES: CC(=O)c1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 4.2865, 1.08208, 0.86865
Dipole moment mu (Debye): 4.2429
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1239.7661
Zero-point vibrational energy (Hartree): 0.100265
Internal energy at 0 K (Hartree): -473.902889
Internal energy at 298.15 K (Hartree): -473.894662
Enthalpy at 298.15 K (Hartree): -473.893718
Free energy at 298.15 K (Hartree): -473.936924
Heat capacity at 298.15 K (cal/mol K): 29.047
Atomization energy at 0 K (kcal/mol): -1499.7879255941
Atomization energy at 298.15 K (kcal/mol): -1507.068285012
Atomization enthalpy at 298.15 K (kcal/mol): -1514.772213005
Atomization free energy at 298.15 K (kcal/mol): -1404.497546399