Molecule SMILES: CC1=C(C)C2CC(C2)C1
Rotational constants A, B, C (GHz): 2.4248, 1.63262, 1.17235
Dipole moment mu (Debye): 0.0288
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1169.827
Zero-point vibrational energy (Hartree): 0.207223
Internal energy at 0 K (Hartree): -351.169571
Internal energy at 298.15 K (Hartree): -351.160913
Enthalpy at 298.15 K (Hartree): -351.159968
Free energy at 298.15 K (Hartree): -351.202323
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2224.3945307091
Atomization energy at 298.15 K (kcal/mol): -2239.4039184801
Atomization enthalpy at 298.15 K (kcal/mol): -2252.444183009
Atomization free energy at 298.15 K (kcal/mol): -2069.205907428