Molecule SMILES: CC1(CC1)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.54977, 1.04781, 0.96596
Dipole moment mu (Debye): 0.0771
Isotropic polarizability alpha (Bohr^3): 95.55
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1458.7033
Zero-point vibrational energy (Hartree): 0.249798
Internal energy at 0 K (Hartree): -353.557403
Internal energy at 298.15 K (Hartree): -353.546331
Enthalpy at 298.15 K (Hartree): -353.545387
Free energy at 298.15 K (Hartree): -353.592777
Heat capacity at 298.15 K (cal/mol K): 43.221
Atomization energy at 0 K (kcal/mol): -2467.0773613691
Atomization energy at 298.15 K (kcal/mol): -2484.1261533901
Atomization enthalpy at 298.15 K (kcal/mol): -2499.539029448
Atomization free energy at 298.15 K (kcal/mol): -2286.7921431421