Molecule SMILES: CCC1(O)CCC=CC1
Rotational constants A, B, C (GHz): 3.02794, 1.19905, 1.05666
Dipole moment mu (Debye): 1.225
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1271.726
Zero-point vibrational energy (Hartree): 0.205852
Internal energy at 0 K (Hartree): -388.316115
Internal energy at 298.15 K (Hartree): -388.306614
Enthalpy at 298.15 K (Hartree): -388.30567
Free energy at 298.15 K (Hartree): -388.349843
Heat capacity at 298.15 K (cal/mol K): 37.072
Atomization energy at 0 K (kcal/mol): -2179.6763568421
Atomization energy at 298.15 K (kcal/mol): -2194.1561270171
Atomization enthalpy at 298.15 K (kcal/mol): -2207.197019055
Atomization free energy at 298.15 K (kcal/mol): -2024.844158673