Molecule SMILES: CC1(O)CCC1(O)CO
Rotational constants A, B, C (GHz): 2.42464, 1.27382, 1.2584
Dipole moment mu (Debye): 1.3624
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1163.702
Zero-point vibrational energy (Hartree): 0.179682
Internal energy at 0 K (Hartree): -461.351058
Internal energy at 298.15 K (Hartree): -461.340889
Enthalpy at 298.15 K (Hartree): -461.339945
Free energy at 298.15 K (Hartree): -461.385232
Heat capacity at 298.15 K (cal/mol K): 38.898
Atomization energy at 0 K (kcal/mol): -1928.5943182171
Atomization energy at 298.15 K (kcal/mol): -1940.8765518741
Atomization enthalpy at 298.15 K (kcal/mol): -1952.7314519021
Atomization free energy at 298.15 K (kcal/mol): -1786.9009034901