Molecule SMILES: CCC1=CCC(O)C1C
Rotational constants A, B, C (GHz): 2.58403, 1.22906, 0.96166
Dipole moment mu (Debye): 1.6251
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1336.1986
Zero-point vibrational energy (Hartree): 0.205552
Internal energy at 0 K (Hartree): -388.313665
Internal energy at 298.15 K (Hartree): -388.303861
Enthalpy at 298.15 K (Hartree): -388.302917
Free energy at 298.15 K (Hartree): -388.348068
Heat capacity at 298.15 K (cal/mol K): 37.436
Atomization energy at 0 K (kcal/mol): -2178.1389597921
Atomization energy at 298.15 K (kcal/mol): -2192.4285947401
Atomization enthalpy at 298.15 K (kcal/mol): -2205.469486778
Atomization free energy at 298.15 K (kcal/mol): -2023.7303301981