Molecule SMILES: C1C(CO1)(C#N)N
Rotational constants A, B, C (GHz): 4.48113, 2.21534, 1.90956
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 688.6646
Zero-point vibrational energy (Hartree): 0.102327
Internal energy at 0 K (Hartree): -340.611734
Internal energy at 298.15 K (Hartree): -340.60485
Enthalpy at 298.15 K (Hartree): -340.603906
Free energy at 298.15 K (Hartree): -340.642831
Heat capacity at 298.15 K (cal/mol K): 24.183
Atomization energy at 0 K (kcal/mol): -1249.186558863
Atomization energy at 298.15 K (kcal/mol): -1256.420482615
Atomization enthalpy at 298.15 K (kcal/mol): -1263.532669621
Atomization free energy at 298.15 K (kcal/mol): -1163.825254575