Molecule SMILES: CCC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.25899, 1.81821, 1.47871
Dipole moment mu (Debye): 0.1384
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3676
Electronic spatial extent r2 (Bohr^2): 977.6416
Zero-point vibrational energy (Hartree): 0.201002
Internal energy at 0 K (Hartree): -313.018372
Internal energy at 298.15 K (Hartree): -313.010236
Enthalpy at 298.15 K (Hartree): -313.009291
Free energy at 298.15 K (Hartree): -313.050526
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -2033.363848366
Atomization energy at 298.15 K (kcal/mol): -2047.8116155821
Atomization enthalpy at 298.15 K (kcal/mol): -2060.259511615
Atomization free energy at 298.15 K (kcal/mol): -1886.927093108