Molecule SMILES: CC12CC(C1)CC21CO1
Rotational constants A, B, C (GHz): 2.46852, 1.84264, 1.39575
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1020.9387
Zero-point vibrational energy (Hartree): 0.183658
Internal energy at 0 K (Hartree): -387.068848
Internal energy at 298.15 K (Hartree): -387.061046
Enthalpy at 298.15 K (Hartree): -387.060101
Free energy at 298.15 K (Hartree): -387.100579
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -2024.8567088531
Atomization energy at 298.15 K (kcal/mol): -2038.6255113311
Atomization enthalpy at 298.15 K (kcal/mol): -2050.47978385
Atomization free energy at 298.15 K (kcal/mol): -1882.1423369831