Molecule SMILES: CC1(C)C2OCC12C
Rotational constants A, B, C (GHz): 2.60479, 2.21849, 1.5899
Dipole moment mu (Debye): 1.7953
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 919.0849
Zero-point vibrational energy (Hartree): 0.17551
Internal energy at 0 K (Hartree): -348.969812
Internal energy at 298.15 K (Hartree): -348.961227
Enthalpy at 298.15 K (Hartree): -348.960283
Free energy at 298.15 K (Hartree): -349.002028
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1866.558778477
Atomization energy at 298.15 K (kcal/mol): -1878.9470611551
Atomization enthalpy at 298.15 K (kcal/mol): -1890.209592687
Atomization free energy at 298.15 K (kcal/mol): -1733.275866877