Molecule SMILES: CC12CCC3CC1CC23
Rotational constants A, B, C (GHz): 2.38523, 2.08874, 1.51782
Dipole moment mu (Debye): 0.0891
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3549
Electronic spatial extent r2 (Bohr^2): 998.7292
Zero-point vibrational energy (Hartree): 0.209947
Internal energy at 0 K (Hartree): -351.166421
Internal energy at 298.15 K (Hartree): -351.159202
Enthalpy at 298.15 K (Hartree): -351.158258
Free energy at 298.15 K (Hartree): -351.197325
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -2222.4178773591
Atomization energy at 298.15 K (kcal/mol): -2238.3302505811
Atomization enthalpy at 298.15 K (kcal/mol): -2251.371142619
Atomization free energy at 298.15 K (kcal/mol): -2066.069617446