Molecule SMILES: CC12CC1(C)CCCC2
Rotational constants A, B, C (GHz): 2.17096, 1.65308, 1.16952
Dipole moment mu (Debye): 0.1579
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1207.9956
Zero-point vibrational energy (Hartree): 0.230503
Internal energy at 0 K (Hartree): -352.374083
Internal energy at 298.15 K (Hartree): -352.36488
Enthalpy at 298.15 K (Hartree): -352.363936
Free energy at 298.15 K (Hartree): -352.407109
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -2352.385031403
Atomization energy at 298.15 K (kcal/mol): -2368.8295322571
Atomization enthalpy at 298.15 K (kcal/mol): -2383.056416305
Atomization free energy at 298.15 K (kcal/mol): -2183.997383816