Molecule SMILES: CCC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 2.5876, 1.57476, 1.35127
Dipole moment mu (Debye): 0.8189
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1086.4837
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -349.861842
Internal energy at 298.15 K (Hartree): -349.853738
Enthalpy at 298.15 K (Hartree): -349.852794
Free energy at 298.15 K (Hartree): -349.894374
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -2031.6344335621
Atomization energy at 298.15 K (kcal/mol): -2045.2143558311
Atomization enthalpy at 298.15 K (kcal/mol): -2057.069255859
Atomization free energy at 298.15 K (kcal/mol): -1889.6787200731