Molecule SMILES: CCCC(C)C(C)OC
Rotational constants A, B, C (GHz): 3.31246, 0.71389, 0.61772
Dipole moment mu (Debye): 0.9662
Isotropic polarizability alpha (Bohr^3): 93.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1948.175
Zero-point vibrational energy (Hartree): 0.249096
Internal energy at 0 K (Hartree): -390.696836
Internal energy at 298.15 K (Hartree): -390.68465
Enthalpy at 298.15 K (Hartree): -390.683706
Free energy at 298.15 K (Hartree): -390.734819
Heat capacity at 298.15 K (cal/mol K): 43.69
Atomization energy at 0 K (kcal/mol): -2417.8969710031
Atomization energy at 298.15 K (kcal/mol): -2434.2460904891
Atomization enthalpy at 298.15 K (kcal/mol): -2449.658966547
Atomization free energy at 298.15 K (kcal/mol): -2238.9929000851