Molecule SMILES: CC(C)OC1CC1(C)C
Rotational constants A, B, C (GHz): 3.15773, 0.86914, 0.80508
Dipole moment mu (Debye): 0.9308
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1621.7311
Zero-point vibrational energy (Hartree): 0.225353
Internal energy at 0 K (Hartree): -389.486879
Internal energy at 298.15 K (Hartree): -389.475674
Enthalpy at 298.15 K (Hartree): -389.474729
Free energy at 298.15 K (Hartree): -389.523109
Heat capacity at 298.15 K (cal/mol K): 41.751
Atomization energy at 0 K (kcal/mol): -2286.489683804
Atomization energy at 298.15 K (kcal/mol): -2301.6772841311
Atomization enthalpy at 298.15 K (kcal/mol): -2315.90354067
Atomization free energy at 298.15 K (kcal/mol): -2119.856551381