Molecule SMILES: COC(=O)C1CCC1C
Rotational constants A, B, C (GHz): 3.11118, 1.05778, 0.97038
Dipole moment mu (Debye): 1.6179
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1343.4246
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -424.256015
Internal energy at 298.15 K (Hartree): -424.246076
Enthalpy at 298.15 K (Hartree): -424.245132
Free energy at 298.15 K (Hartree): -424.292275
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -2005.629833093
Atomization energy at 298.15 K (kcal/mol): -2018.0570213291
Atomization enthalpy at 298.15 K (kcal/mol): -2029.911921357
Atomization free energy at 298.15 K (kcal/mol): -1865.501425812