Molecule SMILES: OCCC(O)C=O
Rotational constants A, B, C (GHz): 7.05593, 1.21337, 1.09909
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 54.77
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1020.0011
Zero-point vibrational energy (Hartree): 0.122637
Internal energy at 0 K (Hartree): -382.790431
Internal energy at 298.15 K (Hartree): -382.782236
Enthalpy at 298.15 K (Hartree): -382.781291
Free energy at 298.15 K (Hartree): -382.82329
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1385.1771717981
Atomization energy at 298.15 K (kcal/mol): -1393.365536739
Atomization enthalpy at 298.15 K (kcal/mol): -1401.663088246
Atomization free energy at 298.15 K (kcal/mol): -1287.65474309