Molecule SMILES: CC1C2CCC(=O)CC12
Rotational constants A, B, C (GHz): 2.38086, 1.48443, 1.30277
Dipole moment mu (Debye): 2.9319
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1107.2371
Zero-point vibrational energy (Hartree): 0.184125
Internal energy at 0 K (Hartree): -387.115939
Internal energy at 298.15 K (Hartree): -387.107507
Enthalpy at 298.15 K (Hartree): -387.106563
Free energy at 298.15 K (Hartree): -387.148971
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -2054.4067351721
Atomization energy at 298.15 K (kcal/mol): -2067.7802069801
Atomization enthalpy at 298.15 K (kcal/mol): -2079.635107008
Atomization free energy at 298.15 K (kcal/mol): -1912.5087525111