Molecule SMILES: CC12CC3(C)CC1C2C3
Rotational constants A, B, C (GHz): 3.15007, 1.4459, 1.36075
Dipole moment mu (Debye): 0.0469
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1101.7354
Zero-point vibrational energy (Hartree): 0.207976
Internal energy at 0 K (Hartree): -351.18652
Internal energy at 298.15 K (Hartree): -351.178488
Enthalpy at 298.15 K (Hartree): -351.177544
Free energy at 298.15 K (Hartree): -351.21816
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -2235.03018075
Atomization energy at 298.15 K (kcal/mol): -2250.4323891551
Atomization enthalpy at 298.15 K (kcal/mol): -2263.473281193
Atomization free energy at 298.15 K (kcal/mol): -2079.1437674611