Molecule SMILES: CC12C3CC1CC=CC23
Rotational constants A, B, C (GHz): 2.49353, 1.68192, 1.61608
Dipole moment mu (Debye): 0.4711
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1007.1551
Zero-point vibrational energy (Hartree): 0.184994
Internal energy at 0 K (Hartree): -349.950749
Internal energy at 298.15 K (Hartree): -349.943189
Enthalpy at 298.15 K (Hartree): -349.942245
Free energy at 298.15 K (Hartree): -349.982143
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -2087.424376225
Atomization energy at 298.15 K (kcal/mol): -2101.3456633901
Atomization enthalpy at 298.15 K (kcal/mol): -2113.200563418
Atomization free energy at 298.15 K (kcal/mol): -1944.7545574941