Molecule SMILES: CCCC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.20028, 1.08868, 0.90024
Dipole moment mu (Debye): 1.0499
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1387.5275
Zero-point vibrational energy (Hartree): 0.154827
Internal energy at 0 K (Hartree): -460.184996
Internal energy at 298.15 K (Hartree): -460.174602
Enthalpy at 298.15 K (Hartree): -460.173658
Free energy at 298.15 K (Hartree): -460.22096
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1824.7315385731
Atomization energy at 298.15 K (kcal/mol): -1835.095477217
Atomization enthalpy at 298.15 K (kcal/mol): -1845.764385235
Atomization free energy at 298.15 K (kcal/mol): -1697.532326728