Molecule SMILES: CC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.60054, 2.74164, 2.39843
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 648.2453
Zero-point vibrational energy (Hartree): 0.149988
Internal energy at 0 K (Hartree): -309.702237
Internal energy at 298.15 K (Hartree): -309.696182
Enthalpy at 298.15 K (Hartree): -309.695238
Free energy at 298.15 K (Hartree): -309.731606
Heat capacity at 298.15 K (cal/mol K): 24.498
Atomization energy at 0 K (kcal/mol): -1602.8437286641
Atomization energy at 298.15 K (kcal/mol): -1614.1533233711
Atomization enthalpy at 298.15 K (kcal/mol): -1623.637494397
Atomization free energy at 298.15 K (kcal/mol): -1490.272379118