Molecule SMILES: C1CC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 3.23714, 2.6264, 1.97028
Dipole moment mu (Debye): 1.5658
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 756.4814
Zero-point vibrational energy (Hartree): 0.157301
Internal energy at 0 K (Hartree): -347.777637
Internal energy at 298.15 K (Hartree): -347.771626
Enthalpy at 298.15 K (Hartree): -347.770681
Free energy at 298.15 K (Hartree): -347.807365
Heat capacity at 298.15 K (cal/mol K): 25.23
Atomization energy at 0 K (kcal/mol): -1746.3098563161
Atomization energy at 298.15 K (kcal/mol): -1758.5362416721
Atomization enthalpy at 298.15 K (kcal/mol): -1768.612153685
Atomization free energy at 298.15 K (kcal/mol): -1624.836664096