Molecule SMILES: CC(CCO)C(=O)C=O
Rotational constants A, B, C (GHz): 3.07108, 0.77524, 0.70657
Dipole moment mu (Debye): 1.5847
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1529
Electronic spatial extent r2 (Bohr^2): 1619.2071
Zero-point vibrational energy (Hartree): 0.155527
Internal energy at 0 K (Hartree): -460.17616
Internal energy at 298.15 K (Hartree): -460.165462
Enthalpy at 298.15 K (Hartree): -460.164518
Free energy at 298.15 K (Hartree): -460.213197
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1819.1868690491
Atomization energy at 298.15 K (kcal/mol): -1829.360044957
Atomization enthalpy at 298.15 K (kcal/mol): -1840.028952975
Atomization free energy at 298.15 K (kcal/mol): -1692.660974361