Molecule SMILES: CC1CC2(O)C3CC3C12
Rotational constants A, B, C (GHz): 2.35092, 1.75314, 1.28316
Dipole moment mu (Debye): 1.1569
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1074.5506
Zero-point vibrational energy (Hartree): 0.182262
Internal energy at 0 K (Hartree): -387.034258
Internal energy at 298.15 K (Hartree): -387.025879
Enthalpy at 298.15 K (Hartree): -387.024935
Free energy at 298.15 K (Hartree): -387.066468
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -2003.1511725431
Atomization energy at 298.15 K (kcal/mol): -2016.557902328
Atomization enthalpy at 298.15 K (kcal/mol): -2028.412802356
Atomization free energy at 298.15 K (kcal/mol): -1860.737377484