Molecule SMILES: C1CN(C(=O)N1)CC#N
Rotational constants A, B, C (GHz): 2.79279, 1.29009, 1.02727
Dipole moment mu (Debye): 5.1002
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1154.929
Zero-point vibrational energy (Hartree): 0.126858
Internal energy at 0 K (Hartree): -434.125728
Internal energy at 298.15 K (Hartree): -434.117533
Enthalpy at 298.15 K (Hartree): -434.116588
Free energy at 298.15 K (Hartree): -434.159288
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1615.079526655
Atomization energy at 298.15 K (kcal/mol): -1624.157071849
Atomization enthalpy at 298.15 K (kcal/mol): -1633.046364343
Atomization free energy at 298.15 K (kcal/mol): -1506.015952419