Molecule SMILES: CC1CC2C3C1CC23C
Rotational constants A, B, C (GHz): 3.67555, 1.28885, 1.18868
Dipole moment mu (Debye): 0.1602
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1177.8416
Zero-point vibrational energy (Hartree): 0.207422
Internal energy at 0 K (Hartree): -351.152628
Internal energy at 298.15 K (Hartree): -351.144327
Enthalpy at 298.15 K (Hartree): -351.143382
Free energy at 298.15 K (Hartree): -351.184846
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -2213.762645722
Atomization energy at 298.15 K (kcal/mol): -2228.9960542061
Atomization enthalpy at 298.15 K (kcal/mol): -2242.036318735
Atomization free energy at 298.15 K (kcal/mol): -2058.2389326351