Molecule SMILES: CCC(C)(C)OC
Rotational constants A, B, C (GHz): 3.19752, 2.02748, 1.75763
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 886.066
Zero-point vibrational energy (Hartree): 0.191831
Internal energy at 0 K (Hartree): -312.122563
Internal energy at 298.15 K (Hartree): -312.113075
Enthalpy at 298.15 K (Hartree): -312.112131
Free energy at 298.15 K (Hartree): -312.156051
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -1865.9168367701
Atomization energy at 298.15 K (kcal/mol): -1878.626404056
Atomization enthalpy at 298.15 K (kcal/mol): -1890.482559102
Atomization free energy at 298.15 K (kcal/mol): -1729.188273251