Molecule SMILES: CC(O)C1(OC1C)C=O
Rotational constants A, B, C (GHz): 2.11227, 1.3782, 1.16803
Dipole moment mu (Debye): 2.0989
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1182.1511
Zero-point vibrational energy (Hartree): 0.155688
Internal energy at 0 K (Hartree): -460.158038
Internal energy at 298.15 K (Hartree): -460.148133
Enthalpy at 298.15 K (Hartree): -460.147189
Free energy at 298.15 K (Hartree): -460.19267
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1807.8151509511
Atomization energy at 298.15 K (kcal/mol): -1818.485941496
Atomization enthalpy at 298.15 K (kcal/mol): -1829.154849514
Atomization free energy at 298.15 K (kcal/mol): -1679.7800971181