Molecule SMILES: CC1=CCC2(C)CC12
Rotational constants A, B, C (GHz): 3.93203, 1.64898, 1.39212
Dipole moment mu (Debye): 0.219
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 989.9167
Zero-point vibrational energy (Hartree): 0.177314
Internal energy at 0 K (Hartree): -311.883394
Internal energy at 298.15 K (Hartree): -311.875455
Enthalpy at 298.15 K (Hartree): -311.874511
Free energy at 298.15 K (Hartree): -311.915003
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1949.006558478
Atomization energy at 298.15 K (kcal/mol): -1961.800839479
Atomization enthalpy at 298.15 K (kcal/mol): -1973.063371011
Atomization free energy at 298.15 K (kcal/mol): -1815.5987725871