Molecule SMILES: CNC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.04306, 1.4581, 1.33948
Dipole moment mu (Debye): 2.6558
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1034.9034
Zero-point vibrational energy (Hartree): 0.148413
Internal energy at 0 K (Hartree): -439.013513
Internal energy at 298.15 K (Hartree): -439.005829
Enthalpy at 298.15 K (Hartree): -439.004885
Free energy at 298.15 K (Hartree): -439.045968
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1705.196094145
Atomization energy at 298.15 K (kcal/mol): -1716.372029435
Atomization enthalpy at 298.15 K (kcal/mol): -1726.447941448
Atomization free energy at 298.15 K (kcal/mol): -1582.428350858