Molecule SMILES: OC1CC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.54087, 1.61251, 1.19851
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1104.9784
Zero-point vibrational energy (Hartree): 0.183394
Internal energy at 0 K (Hartree): -387.045899
Internal energy at 298.15 K (Hartree): -387.037763
Enthalpy at 298.15 K (Hartree): -387.036819
Free energy at 298.15 K (Hartree): -387.07852
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -2010.4560048121
Atomization energy at 298.15 K (kcal/mol): -2024.0152192841
Atomization enthalpy at 298.15 K (kcal/mol): -2035.870119312
Atomization free energy at 298.15 K (kcal/mol): -1868.3001159521