Molecule SMILES: CC12CCC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.16287, 1.77291, 1.6005
Dipole moment mu (Debye): 2.7451
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1016.229
Zero-point vibrational energy (Hartree): 0.184784
Internal energy at 0 K (Hartree): -387.137191
Internal energy at 298.15 K (Hartree): -387.129024
Enthalpy at 298.15 K (Hartree): -387.12808
Free energy at 298.15 K (Hartree): -387.169592
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -2067.74255644
Atomization energy at 298.15 K (kcal/mol): -2081.2823181331
Atomization enthalpy at 298.15 K (kcal/mol): -2093.137218161
Atomization free energy at 298.15 K (kcal/mol): -1925.4486156001