Molecule SMILES: CC1=CCC2CCC=C12
Rotational constants A, B, C (GHz): 2.83218, 1.51378, 1.03453
Dipole moment mu (Debye): 0.3162
Isotropic polarizability alpha (Bohr^3): 93.49
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1199.7052
Zero-point vibrational energy (Hartree): 0.184776
Internal energy at 0 K (Hartree): -349.992538
Internal energy at 298.15 K (Hartree): -349.984524
Enthalpy at 298.15 K (Hartree): -349.98358
Free energy at 298.15 K (Hartree): -350.0248
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -2113.6473498261
Atomization energy at 298.15 K (kcal/mol): -2127.2837479051
Atomization enthalpy at 298.15 K (kcal/mol): -2139.138647933
Atomization free energy at 298.15 K (kcal/mol): -1971.5222089071