Molecule SMILES: O=CC1COCCC1=O
Rotational constants A, B, C (GHz): 2.50726, 1.46139, 0.99064
Dipole moment mu (Debye): 2.8245
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1156.3887
Zero-point vibrational energy (Hartree): 0.135535
Internal energy at 0 K (Hartree): -458.991325
Internal energy at 298.15 K (Hartree): -458.983038
Enthalpy at 298.15 K (Hartree): -458.982094
Free energy at 298.15 K (Hartree): -459.025001
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1703.5438629481
Atomization energy at 298.15 K (kcal/mol): -1713.4528575671
Atomization enthalpy at 298.15 K (kcal/mol): -1722.9357735751
Atomization free energy at 298.15 K (kcal/mol): -1588.279872283