Molecule SMILES: C1C2CC11COCC21
Rotational constants A, B, C (GHz): 4.11976, 2.11769, 1.85842
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 780.3068
Zero-point vibrational energy (Hartree): 0.156899
Internal energy at 0 K (Hartree): -347.729632
Internal energy at 298.15 K (Hartree): -347.723537
Enthalpy at 298.15 K (Hartree): -347.722593
Free energy at 298.15 K (Hartree): -347.75974
Heat capacity at 298.15 K (cal/mol K): 25.107
Atomization energy at 0 K (kcal/mol): -1716.186286771
Atomization energy at 298.15 K (kcal/mol): -1728.3599613711
Atomization enthalpy at 298.15 K (kcal/mol): -1738.436500893
Atomization free energy at 298.15 K (kcal/mol): -1594.9515479711