Molecule SMILES: CC1CC2(C)C1C2(C)C
Rotational constants A, B, C (GHz): 2.30709, 1.3381, 1.12505
Dipole moment mu (Debye): 0.1495
Isotropic polarizability alpha (Bohr^3): 93.86
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1295.1086
Zero-point vibrational energy (Hartree): 0.227447
Internal energy at 0 K (Hartree): -352.345077
Internal energy at 298.15 K (Hartree): -352.334873
Enthalpy at 298.15 K (Hartree): -352.333929
Free energy at 298.15 K (Hartree): -352.379031
Heat capacity at 298.15 K (cal/mol K): 39.935
Atomization energy at 0 K (kcal/mol): -2334.183505349
Atomization energy at 298.15 K (kcal/mol): -2349.9998696941
Atomization enthalpy at 298.15 K (kcal/mol): -2364.226753742
Atomization free energy at 298.15 K (kcal/mol): -2166.3781861141