Molecule SMILES: OC1CC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.07319, 1.60129, 1.41265
Dipole moment mu (Debye): 1.265
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1008.8606
Zero-point vibrational energy (Hartree): 0.185949
Internal energy at 0 K (Hartree): -387.060553
Internal energy at 298.15 K (Hartree): -387.053432
Enthalpy at 298.15 K (Hartree): -387.052488
Free energy at 298.15 K (Hartree): -387.091662
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -2019.6515216981
Atomization energy at 298.15 K (kcal/mol): -2033.8476578051
Atomization enthalpy at 298.15 K (kcal/mol): -2045.702557833
Atomization free energy at 298.15 K (kcal/mol): -1876.54683923