Molecule SMILES: CC(C)(COC)C1CC1
Rotational constants A, B, C (GHz): 2.93175, 0.92422, 0.85336
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1536.3573
Zero-point vibrational energy (Hartree): 0.226538
Internal energy at 0 K (Hartree): -389.472273
Internal energy at 298.15 K (Hartree): -389.46127
Enthalpy at 298.15 K (Hartree): -389.460325
Free energy at 298.15 K (Hartree): -389.508332
Heat capacity at 298.15 K (cal/mol K): 40.772
Atomization energy at 0 K (kcal/mol): -2277.32428735
Atomization energy at 298.15 K (kcal/mol): -2292.6386444951
Atomization enthalpy at 298.15 K (kcal/mol): -2306.864901034
Atomization free energy at 298.15 K (kcal/mol): -2110.5838508881