Molecule SMILES: CC1C2C1C1C2C1(C)C
Rotational constants A, B, C (GHz): 3.62176, 1.15574, 1.02079
Dipole moment mu (Debye): 0.0922
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1299.0186
Zero-point vibrational energy (Hartree): 0.204795
Internal energy at 0 K (Hartree): -351.082362
Internal energy at 298.15 K (Hartree): -351.073183
Enthalpy at 298.15 K (Hartree): -351.072238
Free energy at 298.15 K (Hartree): -351.115444
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -2169.670098328
Atomization energy at 298.15 K (kcal/mol): -2184.35255391
Atomization enthalpy at 298.15 K (kcal/mol): -2197.392818439
Atomization free energy at 298.15 K (kcal/mol): -2014.6885530171