Molecule SMILES: CCCCC(=O)OC
Rotational constants A, B, C (GHz): 7.57177, 0.73448, 0.68363
Dipole moment mu (Debye): 1.5808
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1683.1544
Zero-point vibrational energy (Hartree): 0.174853
Internal energy at 0 K (Hartree): -386.187331
Internal energy at 298.15 K (Hartree): -386.177241
Enthalpy at 298.15 K (Hartree): -386.176296
Free energy at 298.15 K (Hartree): -386.223653
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -1866.378055885
Atomization energy at 298.15 K (kcal/mol): -1877.821310009
Atomization enthalpy at 298.15 K (kcal/mol): -1889.083214032
Atomization free energy at 298.15 K (kcal/mol): -1735.4156725671