Molecule SMILES: CCOCC(O)CC=O
Rotational constants A, B, C (GHz): 3.14946, 0.66164, 0.57054
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1945.8681
Zero-point vibrational energy (Hartree): 0.178375
Internal energy at 0 K (Hartree): -461.362233
Internal energy at 298.15 K (Hartree): -461.351093
Enthalpy at 298.15 K (Hartree): -461.350149
Free energy at 298.15 K (Hartree): -461.400096
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -1935.6067312921
Atomization energy at 298.15 K (kcal/mol): -1947.27965371
Atomization enthalpy at 298.15 K (kcal/mol): -1959.134553738
Atomization free energy at 298.15 K (kcal/mol): -1796.228197266