Molecule SMILES: CC1CC(O)CC2CC12
Rotational constants A, B, C (GHz): 2.31949, 1.44188, 0.99983
Dipole moment mu (Debye): 1.4548
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1263.0385
Zero-point vibrational energy (Hartree): 0.207481
Internal energy at 0 K (Hartree): -388.297758
Internal energy at 298.15 K (Hartree): -388.288913
Enthalpy at 298.15 K (Hartree): -388.287969
Free energy at 298.15 K (Hartree): -388.33075
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2168.157174129
Atomization energy at 298.15 K (kcal/mol): -2183.048590208
Atomization enthalpy at 298.15 K (kcal/mol): -2196.089482246
Atomization free energy at 298.15 K (kcal/mol): -2012.8631293361