Molecule SMILES: CCOc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.65646, 0.82997, 0.74485
Dipole moment mu (Debye): 5.7686
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1462.7031
Zero-point vibrational energy (Hartree): 0.112213
Internal energy at 0 K (Hartree): -491.105562
Internal energy at 298.15 K (Hartree): -491.097183
Enthalpy at 298.15 K (Hartree): -491.096239
Free energy at 298.15 K (Hartree): -491.139401
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1478.0202658931
Atomization energy at 298.15 K (kcal/mol): -1486.093169178
Atomization enthalpy at 298.15 K (kcal/mol): -1494.3900931761
Atomization free energy at 298.15 K (kcal/mol): -1375.6133071291