Molecule SMILES: CC(=O)C1CCCC1=O
Rotational constants A, B, C (GHz): 2.52876, 1.39242, 1.02671
Dipole moment mu (Debye): 2.5087
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1203.2584
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -423.089559
Internal energy at 298.15 K (Hartree): -423.080671
Enthalpy at 298.15 K (Hartree): -423.079727
Free energy at 298.15 K (Hartree): -423.123723
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1901.5198149031
Atomization energy at 298.15 K (kcal/mol): -1912.8294096101
Atomization enthalpy at 298.15 K (kcal/mol): -1923.498317628
Atomization free energy at 298.15 K (kcal/mol): -1773.44711053