Molecule SMILES: CCCC1(O)CC1OC
Rotational constants A, B, C (GHz): 2.25793, 0.96945, 0.81464
Dipole moment mu (Debye): 0.8474
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1568.7887
Zero-point vibrational energy (Hartree): 0.202564
Internal energy at 0 K (Hartree): -425.402428
Internal energy at 298.15 K (Hartree): -425.391478
Enthalpy at 298.15 K (Hartree): -425.390534
Free energy at 298.15 K (Hartree): -425.438715
Heat capacity at 298.15 K (cal/mol K): 39.724
Atomization energy at 0 K (kcal/mol): -2097.1626883961
Atomization energy at 298.15 K (kcal/mol): -2110.732570521
Atomization enthalpy at 298.15 K (kcal/mol): -2123.7734625591
Atomization free energy at 298.15 K (kcal/mol): -1943.680262086