Molecule SMILES: C1CC2C3C4OC3(C1)C24
Rotational constants A, B, C (GHz): 3.26478, 1.90295, 1.46038
Dipole moment mu (Debye): 2.1103
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 924.2776
Zero-point vibrational energy (Hartree): 0.161953
Internal energy at 0 K (Hartree): -385.808519
Internal energy at 298.15 K (Hartree): -385.802144
Enthalpy at 298.15 K (Hartree): -385.8012
Free energy at 298.15 K (Hartree): -385.838836
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1861.840538306
Atomization energy at 298.15 K (kcal/mol): -1874.7276906391
Atomization enthalpy at 298.15 K (kcal/mol): -1885.396598657
Atomization free energy at 298.15 K (kcal/mol): -1731.6098304821