Molecule SMILES: OCCCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.25975, 0.59247, 0.56918
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1948.72
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -461.331056
Internal energy at 298.15 K (Hartree): -461.32077
Enthalpy at 298.15 K (Hartree): -461.319826
Free energy at 298.15 K (Hartree): -461.367357
Heat capacity at 298.15 K (cal/mol K): 36.667
Atomization energy at 0 K (kcal/mol): -1916.0428831991
Atomization energy at 298.15 K (kcal/mol): -1928.2516983031
Atomization enthalpy at 298.15 K (kcal/mol): -1940.106598331
Atomization free energy at 298.15 K (kcal/mol): -1775.684180115