Molecule SMILES: CCCCC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.39665, 0.6368, 0.56584
Dipole moment mu (Debye): 0.2468
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1994.2697
Zero-point vibrational energy (Hartree): 0.178201
Internal energy at 0 K (Hartree): -424.272791
Internal energy at 298.15 K (Hartree): -424.261564
Enthalpy at 298.15 K (Hartree): -424.26062
Free energy at 298.15 K (Hartree): -424.311109
Heat capacity at 298.15 K (cal/mol K): 38.158
Atomization energy at 0 K (kcal/mol): -2016.1569240771
Atomization energy at 298.15 K (kcal/mol): -2027.7758807211
Atomization enthalpy at 298.15 K (kcal/mol): -2039.6307807491
Atomization free energy at 298.15 K (kcal/mol): -1877.319930318