Molecule SMILES: CC12CC3C1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.14685, 1.53104, 1.21013
Dipole moment mu (Debye): 0.2271
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.1013
HOMO-LUMO gap (Hartree): 0.3549
Electronic spatial extent r2 (Bohr^2): 1103.0347
Zero-point vibrational energy (Hartree): 0.182502
Internal energy at 0 K (Hartree): -349.867373
Internal energy at 298.15 K (Hartree): -349.859533
Enthalpy at 298.15 K (Hartree): -349.858589
Free energy at 298.15 K (Hartree): -349.899167
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -2035.105185841
Atomization energy at 298.15 K (kcal/mol): -2048.8507704861
Atomization enthalpy at 298.15 K (kcal/mol): -2060.705670514
Atomization free energy at 298.15 K (kcal/mol): -1892.68637071