Molecule SMILES: CCOc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.51334, 0.82619, 0.73998
Dipole moment mu (Debye): 3.9205
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1485.0308
Zero-point vibrational energy (Hartree): 0.12476
Internal energy at 0 K (Hartree): -471.249088
Internal energy at 298.15 K (Hartree): -471.240215
Enthalpy at 298.15 K (Hartree): -471.239271
Free energy at 298.15 K (Hartree): -471.283486
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1555.813184132
Atomization energy at 298.15 K (kcal/mol): -1564.464650715
Atomization enthalpy at 298.15 K (kcal/mol): -1573.354570718
Atomization free energy at 298.15 K (kcal/mol): -1447.019438766