Molecule SMILES: CCCC(=O)OCCO
Rotational constants A, B, C (GHz): 4.08538, 0.61926, 0.55789
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 2026.2394
Zero-point vibrational energy (Hartree): 0.179989
Internal energy at 0 K (Hartree): -461.402242
Internal energy at 298.15 K (Hartree): -461.391307
Enthalpy at 298.15 K (Hartree): -461.390363
Free energy at 298.15 K (Hartree): -461.440532
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -1960.7127388731
Atomization energy at 298.15 K (kcal/mol): -1972.514300636
Atomization enthalpy at 298.15 K (kcal/mol): -1984.369200664
Atomization free energy at 298.15 K (kcal/mol): -1821.6021511901