Molecule SMILES: OCC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.42644, 1.40754, 1.29645
Dipole moment mu (Debye): 1.0477
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1040.3501
Zero-point vibrational energy (Hartree): 0.177943
Internal energy at 0 K (Hartree): -386.14835
Internal energy at 298.15 K (Hartree): -386.139808
Enthalpy at 298.15 K (Hartree): -386.138864
Free energy at 298.15 K (Hartree): -386.181664
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1841.9171275561
Atomization energy at 298.15 K (kcal/mol): -1854.331765612
Atomization enthalpy at 298.15 K (kcal/mol): -1865.594297144
Atomization free energy at 298.15 K (kcal/mol): -1709.067197166