Molecule SMILES: CCCCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.08994, 0.72839, 0.66154
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1812.698
Zero-point vibrational energy (Hartree): 0.203004
Internal energy at 0 K (Hartree): -425.411393
Internal energy at 298.15 K (Hartree): -425.400513
Enthalpy at 298.15 K (Hartree): -425.399569
Free energy at 298.15 K (Hartree): -425.447651
Heat capacity at 298.15 K (cal/mol K): 40.107
Atomization energy at 0 K (kcal/mol): -2102.788306581
Atomization energy at 298.15 K (kcal/mol): -2116.4021143361
Atomization enthalpy at 298.15 K (kcal/mol): -2129.443006374
Atomization free energy at 298.15 K (kcal/mol): -1949.2876825101