Molecule SMILES: C1CC23OCC12CC=C3
Rotational constants A, B, C (GHz): 2.47295, 1.87554, 1.81295
Dipole moment mu (Debye): 1.9228
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 914.5383
Zero-point vibrational energy (Hartree): 0.161189
Internal energy at 0 K (Hartree): -385.858219
Internal energy at 298.15 K (Hartree): -385.851207
Enthalpy at 298.15 K (Hartree): -385.850262
Free energy at 298.15 K (Hartree): -385.889359
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1893.0277356061
Atomization energy at 298.15 K (kcal/mol): -1905.515164706
Atomization enthalpy at 298.15 K (kcal/mol): -1916.183445215
Atomization free energy at 298.15 K (kcal/mol): -1763.313467689