Molecule SMILES: CC1(O)CCC2CC2C1
Rotational constants A, B, C (GHz): 2.7603, 1.37418, 1.22081
Dipole moment mu (Debye): 1.2186
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1163.8515
Zero-point vibrational energy (Hartree): 0.206864
Internal energy at 0 K (Hartree): -388.300858
Internal energy at 298.15 K (Hartree): -388.292034
Enthalpy at 298.15 K (Hartree): -388.29109
Free energy at 298.15 K (Hartree): -388.333615
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -2170.1024520291
Atomization energy at 298.15 K (kcal/mol): -2185.007045797
Atomization enthalpy at 298.15 K (kcal/mol): -2198.047937835
Atomization free energy at 298.15 K (kcal/mol): -2014.660942621