Molecule SMILES: CCOc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 5.17137, 0.84362, 0.75592
Dipole moment mu (Debye): 5.2951
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1473.0246
Zero-point vibrational energy (Hartree): 0.123406
Internal energy at 0 K (Hartree): -475.064377
Internal energy at 298.15 K (Hartree): -475.055632
Enthalpy at 298.15 K (Hartree): -475.054688
Free energy at 298.15 K (Hartree): -475.099097
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1600.7804790721
Atomization energy at 298.15 K (kcal/mol): -1609.5128943161
Atomization enthalpy at 298.15 K (kcal/mol): -1618.4028143191
Atomization free energy at 298.15 K (kcal/mol): -1492.54898177