Molecule SMILES: CC(C)C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.06187, 1.33617, 1.19999
Dipole moment mu (Debye): 0.3126
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1174.1638
Zero-point vibrational energy (Hartree): 0.206176
Internal energy at 0 K (Hartree): -351.114501
Internal energy at 298.15 K (Hartree): -351.105883
Enthalpy at 298.15 K (Hartree): -351.104939
Free energy at 298.15 K (Hartree): -351.147401
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -2189.8376100791
Atomization energy at 298.15 K (kcal/mol): -2204.8720982101
Atomization enthalpy at 298.15 K (kcal/mol): -2217.912990248
Atomization free energy at 298.15 K (kcal/mol): -2034.7418581301