Molecule SMILES: C1COCC(CO1)C=O
Rotational constants A, B, C (GHz): 3.07834, 1.18149, 0.92513
Dipole moment mu (Debye): 1.9294
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1253.4778
Zero-point vibrational energy (Hartree): 0.159512
Internal energy at 0 K (Hartree): -460.15455
Internal energy at 298.15 K (Hartree): -460.146052
Enthalpy at 298.15 K (Hartree): -460.145108
Free energy at 298.15 K (Hartree): -460.188201
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1805.626399559
Atomization energy at 298.15 K (kcal/mol): -1817.180095267
Atomization enthalpy at 298.15 K (kcal/mol): -1827.8490032851
Atomization free energy at 298.15 K (kcal/mol): -1676.975759397