Molecule SMILES: CC12CCC(O)(CC1)C2
Rotational constants A, B, C (GHz): 2.82044, 1.41845, 1.3179
Dipole moment mu (Debye): 1.3327
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1116.3795
Zero-point vibrational energy (Hartree): 0.207744
Internal energy at 0 K (Hartree): -388.324175
Internal energy at 298.15 K (Hartree): -388.31574
Enthalpy at 298.15 K (Hartree): -388.314795
Free energy at 298.15 K (Hartree): -388.356248
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -2184.7340793821
Atomization energy at 298.15 K (kcal/mol): -2199.8827741511
Atomization enthalpy at 298.15 K (kcal/mol): -2212.92303868
Atomization free energy at 298.15 K (kcal/mol): -2028.8633538181