Molecule SMILES: CC1=CCC(CC1)(C)C
Rotational constants A, B, C (GHz): 3.0628, 1.11592, 1.02039
Dipole moment mu (Debye): 0.1986
Isotropic polarizability alpha (Bohr^3): 94.93
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1358.2856
Zero-point vibrational energy (Hartree): 0.228978
Internal energy at 0 K (Hartree): -352.394994
Internal energy at 298.15 K (Hartree): -352.38522
Enthalpy at 298.15 K (Hartree): -352.384276
Free energy at 298.15 K (Hartree): -352.428582
Heat capacity at 298.15 K (cal/mol K): 38.866
Atomization energy at 0 K (kcal/mol): -2365.506872102
Atomization energy at 298.15 K (kcal/mol): -2381.5930653171
Atomization enthalpy at 298.15 K (kcal/mol): -2395.819949365
Atomization free energy at 298.15 K (kcal/mol): -2197.4718845731