Molecule SMILES: C1C2CC3CC(CC13)O2
Rotational constants A, B, C (GHz): 2.43724, 2.12078, 2.0269
Dipole moment mu (Debye): 1.3833
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 875.1404
Zero-point vibrational energy (Hartree): 0.189239
Internal energy at 0 K (Hartree): -387.122455
Internal energy at 298.15 K (Hartree): -387.116521
Enthalpy at 298.15 K (Hartree): -387.115577
Free energy at 298.15 K (Hartree): -387.152231
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -2058.4955838161
Atomization energy at 298.15 K (kcal/mol): -2073.4365731061
Atomization enthalpy at 298.15 K (kcal/mol): -2085.291473134
Atomization free energy at 298.15 K (kcal/mol): -1914.554431851