Molecule SMILES: CC1(CO)CCCC1O
Rotational constants A, B, C (GHz): 2.21951, 1.35099, 1.06626
Dipole moment mu (Debye): 2.0031
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1249.3511
Zero-point vibrational energy (Hartree): 0.205588
Internal energy at 0 K (Hartree): -425.436097
Internal energy at 298.15 K (Hartree): -425.426003
Enthalpy at 298.15 K (Hartree): -425.425059
Free energy at 298.15 K (Hartree): -425.470731
Heat capacity at 298.15 K (cal/mol K): 38.275
Atomization energy at 0 K (kcal/mol): -2118.2902889171
Atomization energy at 298.15 K (kcal/mol): -2132.397318746
Atomization enthalpy at 298.15 K (kcal/mol): -2145.438210784
Atomization free energy at 298.15 K (kcal/mol): -1963.77059023