Molecule SMILES: CC1(CCCO)CCO1
Rotational constants A, B, C (GHz): 3.44099, 0.7397, 0.70507
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1715.1535
Zero-point vibrational energy (Hartree): 0.203979
Internal energy at 0 K (Hartree): -425.410782
Internal energy at 298.15 K (Hartree): -425.400231
Enthalpy at 298.15 K (Hartree): -425.399287
Free energy at 298.15 K (Hartree): -425.447281
Heat capacity at 298.15 K (cal/mol K): 37.982
Atomization energy at 0 K (kcal/mol): -2102.4048985821
Atomization energy at 298.15 K (kcal/mol): -2116.2251567981
Atomization enthalpy at 298.15 K (kcal/mol): -2129.2660488361
Atomization free energy at 298.15 K (kcal/mol): -1949.05550418