Molecule SMILES: CN1CC2OC3C2C13
Rotational constants A, B, C (GHz): 4.36449, 2.0913, 1.78814
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 784.016
Zero-point vibrational energy (Hartree): 0.143613
Internal energy at 0 K (Hartree): -363.799574
Internal energy at 298.15 K (Hartree): -363.793216
Enthalpy at 298.15 K (Hartree): -363.792272
Free energy at 298.15 K (Hartree): -363.829824
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1611.471349905
Atomization energy at 298.15 K (kcal/mol): -1622.590809385
Atomization enthalpy at 298.15 K (kcal/mol): -1632.074352902
Atomization free energy at 298.15 K (kcal/mol): -1496.70309135