Molecule SMILES: C1CC11CC2COCC12
Rotational constants A, B, C (GHz): 3.27119, 1.39607, 1.20954
Dipole moment mu (Debye): 1.4623
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1110.2407
Zero-point vibrational energy (Hartree): 0.184647
Internal energy at 0 K (Hartree): -387.070923
Internal energy at 298.15 K (Hartree): -387.063248
Enthalpy at 298.15 K (Hartree): -387.062304
Free energy at 298.15 K (Hartree): -387.103369
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -2026.1587900281
Atomization energy at 298.15 K (kcal/mol): -2040.0072861491
Atomization enthalpy at 298.15 K (kcal/mol): -2051.862186177
Atomization free energy at 298.15 K (kcal/mol): -1883.8930870931