Molecule SMILES: CC(C)C1C2OC(C)C12
Rotational constants A, B, C (GHz): 2.48105, 1.26182, 1.0656
Dipole moment mu (Debye): 1.453
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1287.7988
Zero-point vibrational energy (Hartree): 0.204164
Internal energy at 0 K (Hartree): -388.256499
Internal energy at 298.15 K (Hartree): -388.246731
Enthalpy at 298.15 K (Hartree): -388.245787
Free energy at 298.15 K (Hartree): -388.290875
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -2142.2667802981
Atomization energy at 298.15 K (kcal/mol): -2156.5790055701
Atomization enthalpy at 298.15 K (kcal/mol): -2169.619897608
Atomization free energy at 298.15 K (kcal/mol): -1987.8412079611