Molecule SMILES: NC(C#N)C1COC1=N
Rotational constants A, B, C (GHz): 2.23929, 1.45236, 1.24482
Dipole moment mu (Debye): 3.1343
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1074.5123
Zero-point vibrational energy (Hartree): 0.12543
Internal energy at 0 K (Hartree): -434.065547
Internal energy at 298.15 K (Hartree): -434.057023
Enthalpy at 298.15 K (Hartree): -434.056079
Free energy at 298.15 K (Hartree): -434.09912
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1577.315407526
Atomization energy at 298.15 K (kcal/mol): -1586.186502259
Atomization enthalpy at 298.15 K (kcal/mol): -1595.076422262
Atomization free energy at 298.15 K (kcal/mol): -1468.259990907