Molecule SMILES: CC1C(C)C11CC2CC12
Rotational constants A, B, C (GHz): 2.80267, 1.26451, 1.11611
Dipole moment mu (Debye): 0.2406
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1244.8244
Zero-point vibrational energy (Hartree): 0.205403
Internal energy at 0 K (Hartree): -351.11731
Internal energy at 298.15 K (Hartree): -351.108104
Enthalpy at 298.15 K (Hartree): -351.10716
Free energy at 298.15 K (Hartree): -351.150796
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -2191.60028286
Atomization energy at 298.15 K (kcal/mol): -2206.2657956991
Atomization enthalpy at 298.15 K (kcal/mol): -2219.306687737
Atomization free energy at 298.15 K (kcal/mol): -2036.8722511851