Molecule SMILES: CCCCOC(=O)C
Rotational constants A, B, C (GHz): 7.02246, 0.70961, 0.65759
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1737.1595
Zero-point vibrational energy (Hartree): 0.174494
Internal energy at 0 K (Hartree): -386.191656
Internal energy at 298.15 K (Hartree): -386.18146
Enthalpy at 298.15 K (Hartree): -386.180516
Free energy at 298.15 K (Hartree): -386.228541
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1869.0920323101
Atomization energy at 298.15 K (kcal/mol): -1880.4687704801
Atomization enthalpy at 298.15 K (kcal/mol): -1891.731302012
Atomization free energy at 298.15 K (kcal/mol): -1738.4829365591