Molecule SMILES: CC1=C(C)CC2CC2C1
Rotational constants A, B, C (GHz): 2.40652, 1.51779, 1.06043
Dipole moment mu (Debye): 0.2278
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1238.6998
Zero-point vibrational energy (Hartree): 0.206555
Internal energy at 0 K (Hartree): -351.173817
Internal energy at 298.15 K (Hartree): -351.164627
Enthalpy at 298.15 K (Hartree): -351.163683
Free energy at 298.15 K (Hartree): -351.207489
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -2227.058933923
Atomization energy at 298.15 K (kcal/mol): -2241.7344869061
Atomization enthalpy at 298.15 K (kcal/mol): -2254.775378944
Atomization free energy at 298.15 K (kcal/mol): -2072.4476189221