Molecule SMILES: CC1=CC2(C)CCC2C1
Rotational constants A, B, C (GHz): 2.61992, 1.37354, 1.16527
Dipole moment mu (Debye): 0.3198
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1217.9119
Zero-point vibrational energy (Hartree): 0.206239
Internal energy at 0 K (Hartree): -351.175931
Internal energy at 298.15 K (Hartree): -351.167003
Enthalpy at 298.15 K (Hartree): -351.166059
Free energy at 298.15 K (Hartree): -351.209014
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2228.385487949
Atomization energy at 298.15 K (kcal/mol): -2243.2254482901
Atomization enthalpy at 298.15 K (kcal/mol): -2256.266340328
Atomization free energy at 298.15 K (kcal/mol): -2073.4045701471