Molecule SMILES: CC1CC23CC(C2)C13C
Rotational constants A, B, C (GHz): 2.48135, 1.65163, 1.40485
Dipole moment mu (Debye): 0.3564
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1086.1412
Zero-point vibrational energy (Hartree): 0.206037
Internal energy at 0 K (Hartree): -351.0374
Internal energy at 298.15 K (Hartree): -351.029005
Enthalpy at 298.15 K (Hartree): -351.028061
Free energy at 298.15 K (Hartree): -351.069516
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -2141.45603867
Atomization energy at 298.15 K (kcal/mol): -2156.6304613081
Atomization enthalpy at 298.15 K (kcal/mol): -2169.671353346
Atomization free energy at 298.15 K (kcal/mol): -1985.8683196651