Molecule SMILES: CCCCC1OC1CO
Rotational constants A, B, C (GHz): 4.29805, 0.55782, 0.54189
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 2146.1025
Zero-point vibrational energy (Hartree): 0.203873
Internal energy at 0 K (Hartree): -425.408822
Internal energy at 298.15 K (Hartree): -425.397993
Enthalpy at 298.15 K (Hartree): -425.397049
Free energy at 298.15 K (Hartree): -425.446222
Heat capacity at 298.15 K (cal/mol K): 38.327
Atomization energy at 0 K (kcal/mol): -2101.1749809421
Atomization energy at 298.15 K (kcal/mol): -2114.8207916561
Atomization enthalpy at 298.15 K (kcal/mol): -2127.861683694
Atomization free energy at 298.15 K (kcal/mol): -1948.390972149