Molecule SMILES: NC(CCOC=N)C#N
Rotational constants A, B, C (GHz): 5.18264, 0.57171, 0.52967
Dipole moment mu (Debye): 4.7008
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1982.4286
Zero-point vibrational energy (Hartree): 0.14695
Internal energy at 0 K (Hartree): -435.264888
Internal energy at 298.15 K (Hartree): -435.254578
Enthalpy at 298.15 K (Hartree): -435.253634
Free energy at 298.15 K (Hartree): -435.302385
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1702.061059181
Atomization energy at 298.15 K (kcal/mol): -1711.588528328
Atomization enthalpy at 298.15 K (kcal/mol): -1721.664440341
Atomization free energy at 298.15 K (kcal/mol): -1582.097026106