Molecule SMILES: CC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.949, 1.80757, 1.59749
Dipole moment mu (Debye): 1.5003
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 881.2918
Zero-point vibrational energy (Hartree): 0.153045
Internal energy at 0 K (Hartree): -347.744089
Internal energy at 298.15 K (Hartree): -347.73669
Enthalpy at 298.15 K (Hartree): -347.735746
Free energy at 298.15 K (Hartree): -347.775398
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1725.258184384
Atomization energy at 298.15 K (kcal/mol): -1736.613587248
Atomization enthalpy at 298.15 K (kcal/mol): -1746.69012677
Atomization free energy at 298.15 K (kcal/mol): -1604.777083893