Molecule SMILES: CC(CO)CCCC=O
Rotational constants A, B, C (GHz): 5.46294, 0.4809, 0.45991
Dipole moment mu (Debye): 3.356
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2335.2173
Zero-point vibrational energy (Hartree): 0.202466
Internal energy at 0 K (Hartree): -425.437861
Internal energy at 298.15 K (Hartree): -425.426376
Enthalpy at 298.15 K (Hartree): -425.425432
Free energy at 298.15 K (Hartree): -425.476199
Heat capacity at 298.15 K (cal/mol K): 39.614
Atomization energy at 0 K (kcal/mol): -2119.3972147931
Atomization energy at 298.15 K (kcal/mol): -2132.631379603
Atomization enthalpy at 298.15 K (kcal/mol): -2145.672271641
Atomization free energy at 298.15 K (kcal/mol): -1967.201809442