Molecule SMILES: CC1CC11CCC1(C)C
Rotational constants A, B, C (GHz): 2.42601, 1.24546, 1.18695
Dipole moment mu (Debye): 0.0787
Isotropic polarizability alpha (Bohr^3): 92.81
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1280.3618
Zero-point vibrational energy (Hartree): 0.227296
Internal energy at 0 K (Hartree): -352.347195
Internal energy at 298.15 K (Hartree): -352.336977
Enthalpy at 298.15 K (Hartree): -352.336033
Free energy at 298.15 K (Hartree): -352.381776
Heat capacity at 298.15 K (cal/mol K): 39.631
Atomization energy at 0 K (kcal/mol): -2335.512569411
Atomization energy at 298.15 K (kcal/mol): -2351.3201486301
Atomization enthalpy at 298.15 K (kcal/mol): -2365.547032678
Atomization free energy at 298.15 K (kcal/mol): -2168.1006983191