Molecule SMILES: CCCC(C)(O)C(C)C
Rotational constants A, B, C (GHz): 2.60205, 0.91358, 0.80343
Dipole moment mu (Debye): 1.2932
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1643.5951
Zero-point vibrational energy (Hartree): 0.248805
Internal energy at 0 K (Hartree): -390.707931
Internal energy at 298.15 K (Hartree): -390.695825
Enthalpy at 298.15 K (Hartree): -390.694881
Free energy at 298.15 K (Hartree): -390.744963
Heat capacity at 298.15 K (cal/mol K): 45.131
Atomization energy at 0 K (kcal/mol): -2424.859183358
Atomization energy at 298.15 K (kcal/mol): -2441.2585035641
Atomization enthalpy at 298.15 K (kcal/mol): -2456.671379622
Atomization free energy at 298.15 K (kcal/mol): -2245.358351381