Molecule SMILES: CC12CC3(CCC13)CC2
Rotational constants A, B, C (GHz): 2.87298, 1.52859, 1.38609
Dipole moment mu (Debye): 0.102
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1085.6042
Zero-point vibrational energy (Hartree): 0.208121
Internal energy at 0 K (Hartree): -351.083011
Internal energy at 298.15 K (Hartree): -351.075324
Enthalpy at 298.15 K (Hartree): -351.07438
Free energy at 298.15 K (Hartree): -351.114337
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -2170.077351669
Atomization energy at 298.15 K (kcal/mol): -2185.6960506791
Atomization enthalpy at 298.15 K (kcal/mol): -2198.736942717
Atomization free energy at 298.15 K (kcal/mol): -2013.993900554