Molecule SMILES: CCCCOC(C)(C)C
Rotational constants A, B, C (GHz): 3.70747, 0.59123, 0.58352
Dipole moment mu (Debye): 0.9685
Isotropic polarizability alpha (Bohr^3): 94.01
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 2148.4915
Zero-point vibrational energy (Hartree): 0.248362
Internal energy at 0 K (Hartree): -390.705747
Internal energy at 298.15 K (Hartree): -390.69353
Enthalpy at 298.15 K (Hartree): -390.692585
Free energy at 298.15 K (Hartree): -390.743872
Heat capacity at 298.15 K (cal/mol K): 44.302
Atomization energy at 0 K (kcal/mol): -2423.488703702
Atomization energy at 298.15 K (kcal/mol): -2439.8183704091
Atomization enthalpy at 298.15 K (kcal/mol): -2455.230618958
Atomization free energy at 298.15 K (kcal/mol): -2244.6737390621