Molecule SMILES: CC1C(=O)CCC=C1C
Rotational constants A, B, C (GHz): 2.11383, 1.68413, 1.01536
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1220.1425
Zero-point vibrational energy (Hartree): 0.182417
Internal energy at 0 K (Hartree): -387.138663
Internal energy at 298.15 K (Hartree): -387.129498
Enthalpy at 298.15 K (Hartree): -387.128554
Free energy at 298.15 K (Hartree): -387.172675
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -2068.6662496881
Atomization energy at 298.15 K (kcal/mol): -2081.579757399
Atomization enthalpy at 298.15 K (kcal/mol): -2093.434657427
Atomization free energy at 298.15 K (kcal/mol): -1927.383225847