Molecule SMILES: CC1=CC(CC1)(C)C
Rotational constants A, B, C (GHz): 3.46913, 1.44068, 1.33375
Dipole moment mu (Debye): 0.3163
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1089.8623
Zero-point vibrational energy (Hartree): 0.199577
Internal energy at 0 K (Hartree): -313.102844
Internal energy at 298.15 K (Hartree): -313.093851
Enthalpy at 298.15 K (Hartree): -313.092907
Free energy at 298.15 K (Hartree): -313.135706
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -2086.370788614
Atomization energy at 298.15 K (kcal/mol): -2100.280780617
Atomization enthalpy at 298.15 K (kcal/mol): -2112.729304159
Atomization free energy at 298.15 K (kcal/mol): -1940.3783097281