Molecule SMILES: CC1(C)C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 2.93782, 1.7074, 1.65518
Dipole moment mu (Debye): 0.0839
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 964.0374
Zero-point vibrational energy (Hartree): 0.183334
Internal energy at 0 K (Hartree): -349.918409
Internal energy at 298.15 K (Hartree): -349.910849
Enthalpy at 298.15 K (Hartree): -349.909905
Free energy at 298.15 K (Hartree): -349.949659
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -2067.130735165
Atomization energy at 298.15 K (kcal/mol): -2081.0520223301
Atomization enthalpy at 298.15 K (kcal/mol): -2092.906922358
Atomization free energy at 298.15 K (kcal/mol): -1924.3705551381