Molecule SMILES: CC1CC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 3.88052, 1.21366, 1.12384
Dipole moment mu (Debye): 0.4231
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1187.3465
Zero-point vibrational energy (Hartree): 0.184172
Internal energy at 0 K (Hartree): -349.916124
Internal energy at 298.15 K (Hartree): -349.908421
Enthalpy at 298.15 K (Hartree): -349.907477
Free energy at 298.15 K (Hartree): -349.947997
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -2065.6968771001
Atomization energy at 298.15 K (kcal/mol): -2079.5284304781
Atomization enthalpy at 298.15 K (kcal/mol): -2091.383330506
Atomization free energy at 298.15 K (kcal/mol): -1923.32763518