Molecule SMILES: C1CC23C4CC2(C4)OC13
Rotational constants A, B, C (GHz): 3.2953, 1.81457, 1.52484
Dipole moment mu (Debye): 1.5882
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 927.6409
Zero-point vibrational energy (Hartree): 0.160379
Internal energy at 0 K (Hartree): -385.745947
Internal energy at 298.15 K (Hartree): -385.739316
Enthalpy at 298.15 K (Hartree): -385.738372
Free energy at 298.15 K (Hartree): -385.776443
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1822.5760451581
Atomization energy at 298.15 K (kcal/mol): -1835.3025551871
Atomization enthalpy at 298.15 K (kcal/mol): -1845.971463205
Atomization free energy at 298.15 K (kcal/mol): -1692.457661445