Molecule SMILES: CC1(CO)CCC(O)C1
Rotational constants A, B, C (GHz): 3.00462, 0.98107, 0.96244
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1372.7697
Zero-point vibrational energy (Hartree): 0.205279
Internal energy at 0 K (Hartree): -425.436774
Internal energy at 298.15 K (Hartree): -425.426765
Enthalpy at 298.15 K (Hartree): -425.425821
Free energy at 298.15 K (Hartree): -425.471753
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -2118.7151125101
Atomization energy at 298.15 K (kcal/mol): -2132.875480604
Atomization enthalpy at 298.15 K (kcal/mol): -2145.916372642
Atomization free energy at 298.15 K (kcal/mol): -1964.411904428