Molecule SMILES: CCC12CC(O)(C1)CC2
Rotational constants A, B, C (GHz): 3.39082, 1.13209, 1.05141
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1273.6163
Zero-point vibrational energy (Hartree): 0.206463
Internal energy at 0 K (Hartree): -388.29406
Internal energy at 298.15 K (Hartree): -388.285128
Enthalpy at 298.15 K (Hartree): -388.284184
Free energy at 298.15 K (Hartree): -388.327163
Heat capacity at 298.15 K (cal/mol K): 35.888
Atomization energy at 0 K (kcal/mol): -2165.8366458471
Atomization energy at 298.15 K (kcal/mol): -2180.6734686431
Atomization enthalpy at 298.15 K (kcal/mol): -2193.714360681
Atomization free energy at 298.15 K (kcal/mol): -2010.612254553