Molecule SMILES: C1C2OC11CCN3C2C13
Rotational constants A, B, C (GHz): 3.08464, 2.0963, 1.72016
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 843.0936
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -401.777818
Internal energy at 298.15 K (Hartree): -401.771511
Enthalpy at 298.15 K (Hartree): -401.770566
Free energy at 298.15 K (Hartree): -401.807858
Heat capacity at 298.15 K (cal/mol K): 27.772
Atomization energy at 0 K (kcal/mol): -1693.9712131531
Atomization energy at 298.15 K (kcal/mol): -1706.011855845
Atomization enthalpy at 298.15 K (kcal/mol): -1716.087140349
Atomization free energy at 298.15 K (kcal/mol): -1569.944059303