Molecule SMILES: CC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 5.17264, 1.98795, 1.96504
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 746.537
Zero-point vibrational energy (Hartree): 0.131462
Internal energy at 0 K (Hartree): -346.52247
Internal energy at 298.15 K (Hartree): -346.516537
Enthalpy at 298.15 K (Hartree): -346.515592
Free energy at 298.15 K (Hartree): -346.552133
Heat capacity at 298.15 K (cal/mol K): 24.443
Atomization energy at 0 K (kcal/mol): -1586.532887227
Atomization energy at 298.15 K (kcal/mol): -1597.0311127971
Atomization enthalpy at 298.15 K (kcal/mol): -1605.9210328
Atomization free energy at 298.15 K (kcal/mol): -1478.3898686941