Molecule SMILES: O=C1OC2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.17679, 1.37472, 1.19554
Dipole moment mu (Debye): 4.3608
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1028.1568
Zero-point vibrational energy (Hartree): 0.113286
Internal energy at 0 K (Hartree): -457.822542
Internal energy at 298.15 K (Hartree): -457.815422
Enthalpy at 298.15 K (Hartree): -457.814478
Free energy at 298.15 K (Hartree): -457.854785
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1597.9736313151
Atomization energy at 298.15 K (kcal/mol): -1606.8378234491
Atomization enthalpy at 298.15 K (kcal/mol): -1615.134747447
Atomization free energy at 298.15 K (kcal/mol): -1495.1813820251