Molecule SMILES: CC1CCC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.62507, 1.42475, 1.13777
Dipole moment mu (Debye): 0.0653
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3566
Electronic spatial extent r2 (Bohr^2): 1221.892
Zero-point vibrational energy (Hartree): 0.232585
Internal energy at 0 K (Hartree): -352.368575
Internal energy at 298.15 K (Hartree): -352.360267
Enthalpy at 298.15 K (Hartree): -352.359323
Free energy at 298.15 K (Hartree): -352.400728
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -2348.9287118311
Atomization energy at 298.15 K (kcal/mol): -2365.9348332401
Atomization enthalpy at 298.15 K (kcal/mol): -2380.161717288
Atomization free energy at 298.15 K (kcal/mol): -2179.9932488871