Molecule SMILES: CC12CC3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.1204, 1.68384, 1.52568
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1051.6823
Zero-point vibrational energy (Hartree): 0.180927
Internal energy at 0 K (Hartree): -387.026798
Internal energy at 298.15 K (Hartree): -387.017716
Enthalpy at 298.15 K (Hartree): -387.016772
Free energy at 298.15 K (Hartree): -387.059927
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1998.469955403
Atomization energy at 298.15 K (kcal/mol): -2011.4355463611
Atomization enthalpy at 298.15 K (kcal/mol): -2023.290446389
Atomization free energy at 298.15 K (kcal/mol): -1856.6328411151