Molecule SMILES: CCCC(OC)C(C)C
Rotational constants A, B, C (GHz): 2.04955, 0.97834, 0.70631
Dipole moment mu (Debye): 0.9153
Isotropic polarizability alpha (Bohr^3): 93.26
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1752.3976
Zero-point vibrational energy (Hartree): 0.248983
Internal energy at 0 K (Hartree): -390.696575
Internal energy at 298.15 K (Hartree): -390.684337
Enthalpy at 298.15 K (Hartree): -390.683392
Free energy at 298.15 K (Hartree): -390.734578
Heat capacity at 298.15 K (cal/mol K): 43.791
Atomization energy at 0 K (kcal/mol): -2417.733191154
Atomization energy at 298.15 K (kcal/mol): -2434.0496801721
Atomization enthalpy at 298.15 K (kcal/mol): -2449.4619287211
Atomization free energy at 298.15 K (kcal/mol): -2238.841670416