Molecule SMILES: CCC(CC)CC=O
Rotational constants A, B, C (GHz): 3.18331, 1.1531, 0.95256
Dipole moment mu (Debye): 2.7274
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1299.7871
Zero-point vibrational energy (Hartree): 0.197933
Internal energy at 0 K (Hartree): -350.225572
Internal energy at 298.15 K (Hartree): -350.215385
Enthalpy at 298.15 K (Hartree): -350.214441
Free energy at 298.15 K (Hartree): -350.261525
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -2026.7078604031
Atomization energy at 298.15 K (kcal/mol): -2039.8679791511
Atomization enthalpy at 298.15 K (kcal/mol): -2052.316502693
Atomization free energy at 298.15 K (kcal/mol): -1882.3989881641