Molecule SMILES: CC1CCC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.12809, 1.59901, 1.17081
Dipole moment mu (Debye): 2.6754
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1184.9917
Zero-point vibrational energy (Hartree): 0.204625
Internal energy at 0 K (Hartree): -388.341925
Internal energy at 298.15 K (Hartree): -388.332081
Enthalpy at 298.15 K (Hartree): -388.331136
Free energy at 298.15 K (Hartree): -388.375981
Heat capacity at 298.15 K (cal/mol K): 37.867
Atomization energy at 0 K (kcal/mol): -2195.8723641321
Atomization energy at 298.15 K (kcal/mol): -2210.1368987201
Atomization enthalpy at 298.15 K (kcal/mol): -2223.177163249
Atomization free energy at 298.15 K (kcal/mol): -2041.2459889151