Molecule SMILES: CC1C2CC2C1C1CC1
Rotational constants A, B, C (GHz): 2.73605, 1.27454, 1.01971
Dipole moment mu (Debye): 0.2018
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1279.5885
Zero-point vibrational energy (Hartree): 0.206513
Internal energy at 0 K (Hartree): -351.113747
Internal energy at 298.15 K (Hartree): -351.104913
Enthalpy at 298.15 K (Hartree): -351.103969
Free energy at 298.15 K (Hartree): -351.147354
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -2189.364468293
Atomization energy at 298.15 K (kcal/mol): -2204.2634144801
Atomization enthalpy at 298.15 K (kcal/mol): -2217.304306518
Atomization free energy at 298.15 K (kcal/mol): -2034.7123652071