Molecule SMILES: CCC(CCCO)C=O
Rotational constants A, B, C (GHz): 3.03527, 0.65444, 0.56526
Dipole moment mu (Debye): 3.9177
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1997.6798
Zero-point vibrational energy (Hartree): 0.202326
Internal energy at 0 K (Hartree): -425.437877
Internal energy at 298.15 K (Hartree): -425.426264
Enthalpy at 298.15 K (Hartree): -425.425319
Free energy at 298.15 K (Hartree): -425.476468
Heat capacity at 298.15 K (cal/mol K): 39.762
Atomization energy at 0 K (kcal/mol): -2119.4072549371
Atomization energy at 298.15 K (kcal/mol): -2132.5610985951
Atomization enthalpy at 298.15 K (kcal/mol): -2145.601363124
Atomization free energy at 298.15 K (kcal/mol): -1967.3706093631