Molecule SMILES: CC(O)C1CCCC1=O
Rotational constants A, B, C (GHz): 2.62974, 1.28349, 1.07027
Dipole moment mu (Debye): 2.5683
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1231.8284
Zero-point vibrational energy (Hartree): 0.182467
Internal energy at 0 K (Hartree): -424.268548
Internal energy at 298.15 K (Hartree): -424.259385
Enthalpy at 298.15 K (Hartree): -424.258441
Free energy at 298.15 K (Hartree): -424.302616
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -2013.4944033901
Atomization energy at 298.15 K (kcal/mol): -2026.4085386101
Atomization enthalpy at 298.15 K (kcal/mol): -2038.263438638
Atomization free energy at 298.15 K (kcal/mol): -1871.990496381