Molecule SMILES: CCCC(=O)CCO
Rotational constants A, B, C (GHz): 6.89158, 0.72116, 0.66617
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1699.2082
Zero-point vibrational energy (Hartree): 0.17401
Internal energy at 0 K (Hartree): -386.163476
Internal energy at 298.15 K (Hartree): -386.153184
Enthalpy at 298.15 K (Hartree): -386.15224
Free energy at 298.15 K (Hartree): -386.200164
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1851.4088286901
Atomization energy at 298.15 K (kcal/mol): -1862.7253259961
Atomization enthalpy at 298.15 K (kcal/mol): -1873.987857528
Atomization free energy at 298.15 K (kcal/mol): -1720.676113666