Molecule SMILES: CC1OC(C)(C)C2CC12
Rotational constants A, B, C (GHz): 2.47475, 1.46918, 1.27582
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1161.2712
Zero-point vibrational energy (Hartree): 0.205104
Internal energy at 0 K (Hartree): -388.30501
Internal energy at 298.15 K (Hartree): -388.295792
Enthalpy at 298.15 K (Hartree): -388.294847
Free energy at 298.15 K (Hartree): -388.338006
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -2172.707869397
Atomization energy at 298.15 K (kcal/mol): -2187.365224619
Atomization enthalpy at 298.15 K (kcal/mol): -2200.405489148
Atomization free energy at 298.15 K (kcal/mol): -2017.41633464