Molecule SMILES: CCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 4.26773, 1.45048, 1.14043
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1034.0803
Zero-point vibrational energy (Hartree): 0.130212
Internal energy at 0 K (Hartree): -420.924611
Internal energy at 298.15 K (Hartree): -420.916892
Enthalpy at 298.15 K (Hartree): -420.915947
Free energy at 298.15 K (Hartree): -420.957205
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1565.5282784701
Atomization energy at 298.15 K (kcal/mol): -1574.904517948
Atomization enthalpy at 298.15 K (kcal/mol): -1583.794437951
Atomization free energy at 298.15 K (kcal/mol): -1458.712441472