Molecule SMILES: c1c(oc(=O)o1)CCO
Rotational constants A, B, C (GHz): 4.62806, 0.82329, 0.7321
Dipole moment mu (Debye): 3.7722
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1465.7246
Zero-point vibrational energy (Hartree): 0.112082
Internal energy at 0 K (Hartree): -494.943631
Internal energy at 298.15 K (Hartree): -494.93532
Enthalpy at 298.15 K (Hartree): -494.934376
Free energy at 298.15 K (Hartree): -494.977635
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1537.2822158531
Atomization energy at 298.15 K (kcal/mol): -1545.398417259
Atomization enthalpy at 298.15 K (kcal/mol): -1553.6953412571
Atomization free energy at 298.15 K (kcal/mol): -1435.33898624