Molecule SMILES: OCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.52987, 1.60097, 1.23594
Dipole moment mu (Debye): 3.751
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 968.9881
Zero-point vibrational energy (Hartree): 0.131385
Internal energy at 0 K (Hartree): -420.923779
Internal energy at 298.15 K (Hartree): -420.916268
Enthalpy at 298.15 K (Hartree): -420.915324
Free energy at 298.15 K (Hartree): -420.956091
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1565.0061909821
Atomization energy at 298.15 K (kcal/mol): -1574.5129523321
Atomization enthalpy at 298.15 K (kcal/mol): -1583.403499844
Atomization free energy at 298.15 K (kcal/mol): -1458.0133964461