Molecule SMILES: OCCC(O)CC1CO1
Rotational constants A, B, C (GHz): 4.53563, 0.60639, 0.58143
Dipole moment mu (Debye): 1.839
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1926.8404
Zero-point vibrational energy (Hartree): 0.180071
Internal energy at 0 K (Hartree): -461.328927
Internal energy at 298.15 K (Hartree): -461.318417
Enthalpy at 298.15 K (Hartree): -461.317473
Free energy at 298.15 K (Hartree): -461.365592
Heat capacity at 298.15 K (cal/mol K): 37.194
Atomization energy at 0 K (kcal/mol): -1914.7069165381
Atomization energy at 298.15 K (kcal/mol): -1926.7751696261
Atomization enthalpy at 298.15 K (kcal/mol): -1938.6300696541
Atomization free energy at 298.15 K (kcal/mol): -1774.57662673