Molecule SMILES: CC12OC3(C)CCC1C23
Rotational constants A, B, C (GHz): 2.52512, 1.81964, 1.32738
Dipole moment mu (Debye): 1.4619
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1057.8353
Zero-point vibrational energy (Hartree): 0.182566
Internal energy at 0 K (Hartree): -387.08155
Internal energy at 298.15 K (Hartree): -387.073298
Enthalpy at 298.15 K (Hartree): -387.072354
Free energy at 298.15 K (Hartree): -387.113615
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -2032.827328171
Atomization energy at 298.15 K (kcal/mol): -2046.3137515991
Atomization enthalpy at 298.15 K (kcal/mol): -2058.168651627
Atomization free energy at 298.15 K (kcal/mol): -1890.322544307