Molecule SMILES: CC(O)C1CC2CC1O2
Rotational constants A, B, C (GHz): 3.27884, 1.21847, 1.06047
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1213.0784
Zero-point vibrational energy (Hartree): 0.183216
Internal energy at 0 K (Hartree): -424.206284
Internal energy at 298.15 K (Hartree): -424.197819
Enthalpy at 298.15 K (Hartree): -424.196875
Free energy at 298.15 K (Hartree): -424.239253
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1974.4231830141
Atomization energy at 298.15 K (kcal/mol): -1987.775319516
Atomization enthalpy at 298.15 K (kcal/mol): -1999.630219544
Atomization free energy at 298.15 K (kcal/mol): -1832.229643614