Molecule SMILES: CC1CC2CCC2(C)C1
Rotational constants A, B, C (GHz): 2.56692, 1.32387, 1.11822
Dipole moment mu (Debye): 0.1737
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3495
Electronic spatial extent r2 (Bohr^2): 1269.1511
Zero-point vibrational energy (Hartree): 0.230282
Internal energy at 0 K (Hartree): -352.373917
Internal energy at 298.15 K (Hartree): -352.364787
Enthalpy at 298.15 K (Hartree): -352.363843
Free energy at 298.15 K (Hartree): -352.407376
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -2352.280864909
Atomization energy at 298.15 K (kcal/mol): -2368.7711739201
Atomization enthalpy at 298.15 K (kcal/mol): -2382.998057968
Atomization free energy at 298.15 K (kcal/mol): -2184.1649287191