Molecule SMILES: CCC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.18669, 1.15225, 0.83701
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1396.4642
Zero-point vibrational energy (Hartree): 0.155481
Internal energy at 0 K (Hartree): -460.180534
Internal energy at 298.15 K (Hartree): -460.170265
Enthalpy at 298.15 K (Hartree): -460.169321
Free energy at 298.15 K (Hartree): -460.216726
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1821.9315934151
Atomization energy at 298.15 K (kcal/mol): -1832.373970684
Atomization enthalpy at 298.15 K (kcal/mol): -1843.0428787021
Atomization free energy at 298.15 K (kcal/mol): -1694.875453622