Molecule SMILES: CCCC(C)(O)COC
Rotational constants A, B, C (GHz): 3.63795, 0.70959, 0.68542
Dipole moment mu (Debye): 2.0574
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1830.0177
Zero-point vibrational energy (Hartree): 0.225513
Internal energy at 0 K (Hartree): -426.628618
Internal energy at 298.15 K (Hartree): -426.6168
Enthalpy at 298.15 K (Hartree): -426.615856
Free energy at 298.15 K (Hartree): -426.665919
Heat capacity at 298.15 K (cal/mol K): 42.546
Atomization energy at 0 K (kcal/mol): -2238.7563291921
Atomization energy at 298.15 K (kcal/mol): -2253.5586389931
Atomization enthalpy at 298.15 K (kcal/mol): -2267.7855230411
Atomization free energy at 298.15 K (kcal/mol): -2072.539235236