Molecule SMILES: CCC12CC(=O)C1C2C
Rotational constants A, B, C (GHz): 2.49824, 1.24332, 1.01663
Dipole moment mu (Debye): 3.5699
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1281.9827
Zero-point vibrational energy (Hartree): 0.181039
Internal energy at 0 K (Hartree): -387.095038
Internal energy at 298.15 K (Hartree): -387.085611
Enthalpy at 298.15 K (Hartree): -387.084667
Free energy at 298.15 K (Hartree): -387.129307
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -2041.291169563
Atomization energy at 298.15 K (kcal/mol): -2054.040269916
Atomization enthalpy at 298.15 K (kcal/mol): -2065.895169944
Atomization free energy at 298.15 K (kcal/mol): -1900.169415535