Molecule SMILES: C1CC(=O)OC1
Rotational constants A, B, C (GHz): 7.26973, 3.57574, 2.54917
Dipole moment mu (Debye): 4.3159
Isotropic polarizability alpha (Bohr^3): 45.82
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 499.82
Zero-point vibrational energy (Hartree): 0.098309
Internal energy at 0 K (Hartree): -306.418503
Internal energy at 298.15 K (Hartree): -306.413341
Enthalpy at 298.15 K (Hartree): -306.412397
Free energy at 298.15 K (Hartree): -306.447148
Heat capacity at 298.15 K (cal/mol K): 18.482
Atomization energy at 0 K (kcal/mol): -1192.655528071
Atomization energy at 298.15 K (kcal/mol): -1200.081469577
Atomization enthalpy at 298.15 K (kcal/mol): -1206.601288087
Atomization free energy at 298.15 K (kcal/mol): -1115.242880286