Molecule SMILES: NC1(CO)COC1=N
Rotational constants A, B, C (GHz): 2.83479, 1.95378, 1.58497
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 862.7181
Zero-point vibrational energy (Hartree): 0.131464
Internal energy at 0 K (Hartree): -417.043977
Internal energy at 298.15 K (Hartree): -417.036112
Enthalpy at 298.15 K (Hartree): -417.035168
Free energy at 298.15 K (Hartree): -417.076025
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1479.556407925
Atomization energy at 298.15 K (kcal/mol): -1488.84040358
Atomization enthalpy at 298.15 K (kcal/mol): -1497.730951092
Atomization free energy at 298.15 K (kcal/mol): -1372.037760847