Molecule SMILES: CC(CO)OCCCO
Rotational constants A, B, C (GHz): 3.77464, 0.56072, 0.52022
Dipole moment mu (Debye): 3.4274
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 2154.1708
Zero-point vibrational energy (Hartree): 0.202897
Internal energy at 0 K (Hartree): -462.546923
Internal energy at 298.15 K (Hartree): -462.535331
Enthalpy at 298.15 K (Hartree): -462.534387
Free energy at 298.15 K (Hartree): -462.58543
Heat capacity at 298.15 K (cal/mol K): 40.143
Atomization energy at 0 K (kcal/mol): -2051.1587485881
Atomization energy at 298.15 K (kcal/mol): -2064.325142426
Atomization enthalpy at 298.15 K (kcal/mol): -2077.366034464
Atomization free energy at 298.15 K (kcal/mol): -1898.813368586