Molecule SMILES: CCCOCC(O)CC
Rotational constants A, B, C (GHz): 3.70699, 0.56096, 0.50531
Dipole moment mu (Debye): 1.803
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 2287.3239
Zero-point vibrational energy (Hartree): 0.225815
Internal energy at 0 K (Hartree): -426.627551
Internal energy at 298.15 K (Hartree): -426.615584
Enthalpy at 298.15 K (Hartree): -426.61464
Free energy at 298.15 K (Hartree): -426.666038
Heat capacity at 298.15 K (cal/mol K): 41.832
Atomization energy at 0 K (kcal/mol): -2238.0867770891
Atomization energy at 298.15 K (kcal/mol): -2252.7955880491
Atomization enthalpy at 298.15 K (kcal/mol): -2267.022472097
Atomization free energy at 298.15 K (kcal/mol): -2072.613908807