Molecule SMILES: CC12C3CC1(O)CCC23
Rotational constants A, B, C (GHz): 2.07813, 1.97173, 1.57224
Dipole moment mu (Debye): 0.9758
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1003.608
Zero-point vibrational energy (Hartree): 0.183303
Internal energy at 0 K (Hartree): -387.081491
Internal energy at 298.15 K (Hartree): -387.073192
Enthalpy at 298.15 K (Hartree): -387.072247
Free energy at 298.15 K (Hartree): -387.113592
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -2032.7903051401
Atomization energy at 298.15 K (kcal/mol): -2046.2472356451
Atomization enthalpy at 298.15 K (kcal/mol): -2058.101508164
Atomization free energy at 298.15 K (kcal/mol): -1890.3081116