Molecule SMILES: CC1CC=CC2(C)CC12
Rotational constants A, B, C (GHz): 2.56658, 1.47026, 1.09629
Dipole moment mu (Debye): 0.2792
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1221.0858
Zero-point vibrational energy (Hartree): 0.206841
Internal energy at 0 K (Hartree): -351.171507
Internal energy at 298.15 K (Hartree): -351.162664
Enthalpy at 298.15 K (Hartree): -351.16172
Free energy at 298.15 K (Hartree): -351.204264
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -2225.6093881331
Atomization energy at 298.15 K (kcal/mol): -2240.5026867391
Atomization enthalpy at 298.15 K (kcal/mol): -2253.543578777
Atomization free energy at 298.15 K (kcal/mol): -2070.4239023971