Molecule SMILES: CC1CC1C1CC1(C)C
Rotational constants A, B, C (GHz): 2.9629, 0.93219, 0.85509
Dipole moment mu (Debye): 0.0524
Isotropic polarizability alpha (Bohr^3): 94.59
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1545.4209
Zero-point vibrational energy (Hartree): 0.227288
Internal energy at 0 K (Hartree): -352.341684
Internal energy at 298.15 K (Hartree): -352.331149
Enthalpy at 298.15 K (Hartree): -352.330205
Free energy at 298.15 K (Hartree): -352.377438
Heat capacity at 298.15 K (cal/mol K): 40.018
Atomization energy at 0 K (kcal/mol): -2332.054367312
Atomization energy at 298.15 K (kcal/mol): -2347.6630261781
Atomization enthalpy at 298.15 K (kcal/mol): -2361.889910226
Atomization free energy at 298.15 K (kcal/mol): -2165.378564277