Molecule SMILES: CC1(CC=CCC1=O)C
Rotational constants A, B, C (GHz): 2.19987, 1.68805, 1.2668
Dipole moment mu (Debye): 2.5913
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1106.0865
Zero-point vibrational energy (Hartree): 0.181955
Internal energy at 0 K (Hartree): -387.134835
Internal energy at 298.15 K (Hartree): -387.12576
Enthalpy at 298.15 K (Hartree): -387.124816
Free energy at 298.15 K (Hartree): -387.168114
Heat capacity at 298.15 K (cal/mol K): 35.182
Atomization energy at 0 K (kcal/mol): -2066.2641452361
Atomization energy at 298.15 K (kcal/mol): -2079.2341287571
Atomization enthalpy at 298.15 K (kcal/mol): -2091.089028785
Atomization free energy at 298.15 K (kcal/mol): -1924.5211572981