Molecule SMILES: CC(O)C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.58955, 1.36117, 1.1949
Dipole moment mu (Debye): 1.412
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1087.7942
Zero-point vibrational energy (Hartree): 0.157973
Internal energy at 0 K (Hartree): -385.774702
Internal energy at 298.15 K (Hartree): -385.766616
Enthalpy at 298.15 K (Hartree): -385.765672
Free energy at 298.15 K (Hartree): -385.807327
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1840.620066453
Atomization energy at 298.15 K (kcal/mol): -1852.433550887
Atomization enthalpy at 298.15 K (kcal/mol): -1863.102458905
Atomization free energy at 298.15 K (kcal/mol): -1711.837649401