Molecule SMILES: CCCC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 4.25019, 0.75893, 0.67827
Dipole moment mu (Debye): 2.8886
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1702.6276
Zero-point vibrational energy (Hartree): 0.181542
Internal energy at 0 K (Hartree): -387.136546
Internal energy at 298.15 K (Hartree): -387.127071
Enthalpy at 298.15 K (Hartree): -387.126126
Free energy at 298.15 K (Hartree): -387.171837
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -2067.3378131351
Atomization energy at 298.15 K (kcal/mol): -2080.0567930561
Atomization enthalpy at 298.15 K (kcal/mol): -2091.911065575
Atomization free energy at 298.15 K (kcal/mol): -1926.8573733051