Molecule SMILES: CCC1(O)CCCC1O
Rotational constants A, B, C (GHz): 2.4289, 1.32473, 1.14998
Dipole moment mu (Debye): 0.7117
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1227.0277
Zero-point vibrational energy (Hartree): 0.204943
Internal energy at 0 K (Hartree): -425.444558
Internal energy at 298.15 K (Hartree): -425.434327
Enthalpy at 298.15 K (Hartree): -425.433383
Free energy at 298.15 K (Hartree): -425.479856
Heat capacity at 298.15 K (cal/mol K): 38.51
Atomization energy at 0 K (kcal/mol): -2123.599642566
Atomization energy at 298.15 K (kcal/mol): -2137.620703662
Atomization enthalpy at 298.15 K (kcal/mol): -2150.6615957
Atomization free energy at 298.15 K (kcal/mol): -1969.496609855