Molecule SMILES: CC12C3C1C1(C)C3OC21
Rotational constants A, B, C (GHz): 3.04193, 1.65207, 1.4872
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 989.0476
Zero-point vibrational energy (Hartree): 0.158926
Internal energy at 0 K (Hartree): -385.819404
Internal energy at 298.15 K (Hartree): -385.811806
Enthalpy at 298.15 K (Hartree): -385.810861
Free energy at 298.15 K (Hartree): -385.850926
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1868.6709737711
Atomization energy at 298.15 K (kcal/mol): -1880.7906825971
Atomization enthalpy at 298.15 K (kcal/mol): -1891.458963106
Atomization free energy at 298.15 K (kcal/mol): -1739.1964142921