Molecule SMILES: CC12OC3(C)CC1C2C3
Rotational constants A, B, C (GHz): 3.05239, 1.57757, 1.44722
Dipole moment mu (Debye): 1.1512
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1033.2197
Zero-point vibrational energy (Hartree): 0.183706
Internal energy at 0 K (Hartree): -387.111487
Internal energy at 298.15 K (Hartree): -387.103654
Enthalpy at 298.15 K (Hartree): -387.10271
Free energy at 298.15 K (Hartree): -387.143039
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -2051.6130651041
Atomization energy at 298.15 K (kcal/mol): -2065.362414803
Atomization enthalpy at 298.15 K (kcal/mol): -2077.217314831
Atomization free energy at 298.15 K (kcal/mol): -1908.786369123