Molecule SMILES: CCCC(C)(C)OC
Rotational constants A, B, C (GHz): 3.02459, 1.16095, 1.06424
Dipole moment mu (Debye): 1.0832
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1310.89
Zero-point vibrational energy (Hartree): 0.220146
Internal energy at 0 K (Hartree): -351.410877
Internal energy at 298.15 K (Hartree): -351.400007
Enthalpy at 298.15 K (Hartree): -351.399063
Free energy at 298.15 K (Hartree): -351.44654
Heat capacity at 298.15 K (cal/mol K): 39.382
Atomization energy at 0 K (kcal/mol): -2142.6457957341
Atomization energy at 298.15 K (kcal/mol): -2157.1544313231
Atomization enthalpy at 298.15 K (kcal/mol): -2170.788946875
Atomization free energy at 298.15 K (kcal/mol): -1984.7839841131