Molecule SMILES: CC1CCC=CCC1C
Rotational constants A, B, C (GHz): 2.15605, 1.49974, 1.07792
Dipole moment mu (Debye): 0.2493
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1268.4382
Zero-point vibrational energy (Hartree): 0.230436
Internal energy at 0 K (Hartree): -352.377697
Internal energy at 298.15 K (Hartree): -352.368196
Enthalpy at 298.15 K (Hartree): -352.367252
Free energy at 298.15 K (Hartree): -352.411353
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -2354.6528489291
Atomization energy at 298.15 K (kcal/mol): -2370.9103521011
Atomization enthalpy at 298.15 K (kcal/mol): -2385.137236149
Atomization free energy at 298.15 K (kcal/mol): -2186.6605320121