Molecule SMILES: CC1C2C(C)CCC12C
Rotational constants A, B, C (GHz): 2.23277, 1.40162, 1.2176
Dipole moment mu (Debye): 0.1241
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1243.809
Zero-point vibrational energy (Hartree): 0.229559
Internal energy at 0 K (Hartree): -352.371145
Internal energy at 298.15 K (Hartree): -352.361371
Enthalpy at 298.15 K (Hartree): -352.360427
Free energy at 298.15 K (Hartree): -352.404939
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -2350.5414099611
Atomization energy at 298.15 K (kcal/mol): -2366.6276031761
Atomization enthalpy at 298.15 K (kcal/mol): -2380.854487224
Atomization free energy at 298.15 K (kcal/mol): -2182.6356892861