Molecule SMILES: CC(=O)C1CCCC=C1
Rotational constants A, B, C (GHz): 3.22389, 1.08691, 0.94768
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1332.8556
Zero-point vibrational energy (Hartree): 0.182872
Internal energy at 0 K (Hartree): -387.133257
Internal energy at 298.15 K (Hartree): -387.124195
Enthalpy at 298.15 K (Hartree): -387.123251
Free energy at 298.15 K (Hartree): -387.16763
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -2065.2739360341
Atomization energy at 298.15 K (kcal/mol): -2078.252077172
Atomization enthalpy at 298.15 K (kcal/mol): -2090.1069772
Atomization free energy at 298.15 K (kcal/mol): -1924.217442942