Molecule SMILES: CCC1=CCCC1C=O
Rotational constants A, B, C (GHz): 1.78578, 1.55676, 0.98115
Dipole moment mu (Debye): 2.6156
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1298.0088
Zero-point vibrational energy (Hartree): 0.181891
Internal energy at 0 K (Hartree): -387.12364
Internal energy at 298.15 K (Hartree): -387.114038
Enthalpy at 298.15 K (Hartree): -387.113094
Free energy at 298.15 K (Hartree): -387.159352
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -2059.2391819811
Atomization energy at 298.15 K (kcal/mol): -2071.8784682591
Atomization enthalpy at 298.15 K (kcal/mol): -2083.733368287
Atomization free energy at 298.15 K (kcal/mol): -1919.0229234401