Molecule SMILES: OCC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.64238, 1.31319, 1.02443
Dipole moment mu (Debye): 1.4995
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1194.3301
Zero-point vibrational energy (Hartree): 0.158614
Internal energy at 0 K (Hartree): -423.010847
Internal energy at 298.15 K (Hartree): -423.002231
Enthalpy at 298.15 K (Hartree): -423.001287
Free energy at 298.15 K (Hartree): -423.044763
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1852.1273264951
Atomization energy at 298.15 K (kcal/mol): -1863.6076036501
Atomization enthalpy at 298.15 K (kcal/mol): -1874.276511668
Atomization free energy at 298.15 K (kcal/mol): -1723.8989998901