Molecule SMILES: C1COCCC1CO
Rotational constants A, B, C (GHz): 4.16469, 1.31451, 1.06974
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1118.1573
Zero-point vibrational energy (Hartree): 0.178759
Internal energy at 0 K (Hartree): -386.146222
Internal energy at 298.15 K (Hartree): -386.13818
Enthalpy at 298.15 K (Hartree): -386.137236
Free energy at 298.15 K (Hartree): -386.178543
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1840.5817884041
Atomization energy at 298.15 K (kcal/mol): -1853.3101809601
Atomization enthalpy at 298.15 K (kcal/mol): -1864.572712492
Atomization free energy at 298.15 K (kcal/mol): -1707.1087415771