Molecule SMILES: CC1CCC(=O)C1
Rotational constants A, B, C (GHz): 5.40475, 1.93763, 1.51858
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 821.8412
Zero-point vibrational energy (Hartree): 0.148652
Internal energy at 0 K (Hartree): -309.763576
Internal energy at 298.15 K (Hartree): -309.75657
Enthalpy at 298.15 K (Hartree): -309.755626
Free energy at 298.15 K (Hartree): -309.794547
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1641.334503215
Atomization energy at 298.15 K (kcal/mol): -1652.0473368631
Atomization enthalpy at 298.15 K (kcal/mol): -1661.531507889
Atomization free energy at 298.15 K (kcal/mol): -1529.7684230871