Molecule SMILES: OCCCC1OC1CO
Rotational constants A, B, C (GHz): 4.44332, 0.5526, 0.53638
Dipole moment mu (Debye): 2.7371
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 2073.3745
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -461.328455
Internal energy at 298.15 K (Hartree): -461.317815
Enthalpy at 298.15 K (Hartree): -461.316871
Free energy at 298.15 K (Hartree): -461.365814
Heat capacity at 298.15 K (cal/mol K): 37.075
Atomization energy at 0 K (kcal/mol): -1914.4107322901
Atomization energy at 298.15 K (kcal/mol): -1926.397409208
Atomization enthalpy at 298.15 K (kcal/mol): -1938.252309236
Atomization free energy at 298.15 K (kcal/mol): -1774.7159337281