Molecule SMILES: CCCC1(CO)CCO1
Rotational constants A, B, C (GHz): 2.54195, 1.03436, 0.87618
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1464.0832
Zero-point vibrational energy (Hartree): 0.204847
Internal energy at 0 K (Hartree): -425.415379
Internal energy at 298.15 K (Hartree): -425.405191
Enthalpy at 298.15 K (Hartree): -425.404247
Free energy at 298.15 K (Hartree): -425.450955
Heat capacity at 298.15 K (cal/mol K): 37.464
Atomization energy at 0 K (kcal/mol): -2105.289557455
Atomization energy at 298.15 K (kcal/mol): -2119.3376014381
Atomization enthalpy at 298.15 K (kcal/mol): -2132.378493476
Atomization free energy at 298.15 K (kcal/mol): -1951.3609722461