Molecule SMILES: CC1(O)CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.3243, 1.4069, 1.3484
Dipole moment mu (Debye): 3.1503
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1087.326
Zero-point vibrational energy (Hartree): 0.155994
Internal energy at 0 K (Hartree): -460.167393
Internal energy at 298.15 K (Hartree): -460.157884
Enthalpy at 298.15 K (Hartree): -460.15694
Free energy at 298.15 K (Hartree): -460.20109
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1813.6854976461
Atomization energy at 298.15 K (kcal/mol): -1824.6047817551
Atomization enthalpy at 298.15 K (kcal/mol): -1835.2736897731
Atomization free energy at 298.15 K (kcal/mol): -1685.0637228981