Molecule SMILES: COC(=O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.82937, 0.80745, 0.73261
Dipole moment mu (Debye): 3.7895
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1545.0591
Zero-point vibrational energy (Hartree): 0.132688
Internal energy at 0 K (Hartree): -496.143201
Internal energy at 298.15 K (Hartree): -496.133101
Enthalpy at 298.15 K (Hartree): -496.132157
Free energy at 298.15 K (Hartree): -496.180328
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1662.1715670691
Atomization energy at 298.15 K (kcal/mol): -1670.9422603621
Atomization enthalpy at 298.15 K (kcal/mol): -1680.4251763701
Atomization free energy at 298.15 K (kcal/mol): -1548.817086291