Molecule SMILES: CCOC(=O)CO
Rotational constants A, B, C (GHz): 8.05116, 1.27311, 1.12236
Dipole moment mu (Debye): 3.1154
Isotropic polarizability alpha (Bohr^3): 54.75
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1029.4536
Zero-point vibrational energy (Hartree): 0.122602
Internal energy at 0 K (Hartree): -382.817123
Internal energy at 298.15 K (Hartree): -382.808605
Enthalpy at 298.15 K (Hartree): -382.807661
Free energy at 298.15 K (Hartree): -382.850937
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1401.926642026
Atomization energy at 298.15 K (kcal/mol): -1409.91232156
Atomization enthalpy at 298.15 K (kcal/mol): -1418.210500576
Atomization free energy at 298.15 K (kcal/mol): -1305.003484413