Molecule SMILES: OC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.73697, 1.84506, 1.60364
Dipole moment mu (Debye): 1.7306
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 867.2082
Zero-point vibrational energy (Hartree): 0.15376
Internal energy at 0 K (Hartree): -347.750756
Internal energy at 298.15 K (Hartree): -347.743247
Enthalpy at 298.15 K (Hartree): -347.742302
Free energy at 298.15 K (Hartree): -347.782359
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1729.4417868871
Atomization energy at 298.15 K (kcal/mol): -1740.728163761
Atomization enthalpy at 298.15 K (kcal/mol): -1750.804075774
Atomization free energy at 298.15 K (kcal/mol): -1609.145174042