Molecule SMILES: CC1C(C)C1C1CC1
Rotational constants A, B, C (GHz): 3.07365, 1.43122, 1.18284
Dipole moment mu (Debye): 0.1222
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1143.9859
Zero-point vibrational energy (Hartree): 0.199676
Internal energy at 0 K (Hartree): -313.047375
Internal energy at 298.15 K (Hartree): -313.038178
Enthalpy at 298.15 K (Hartree): -313.037233
Free energy at 298.15 K (Hartree): -313.081439
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -2051.563491893
Atomization energy at 298.15 K (kcal/mol): -2065.3454720601
Atomization enthalpy at 298.15 K (kcal/mol): -2077.793368093
Atomization free energy at 298.15 K (kcal/mol): -1906.325278825