Molecule SMILES: CC12CCC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.03333, 1.82867, 1.57414
Dipole moment mu (Debye): 0.1234
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1059.7038
Zero-point vibrational energy (Hartree): 0.205811
Internal energy at 0 K (Hartree): -351.129615
Internal energy at 298.15 K (Hartree): -351.120878
Enthalpy at 298.15 K (Hartree): -351.119934
Free energy at 298.15 K (Hartree): -351.162082
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -2199.321781105
Atomization energy at 298.15 K (kcal/mol): -2214.2815956651
Atomization enthalpy at 298.15 K (kcal/mol): -2227.322487703
Atomization free energy at 298.15 K (kcal/mol): -2043.9543177591