Molecule SMILES: [O-]N=C(C#N)C1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.76481, 1.21573, 0.96662
Dipole moment mu (Debye): 7.2607
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1209.7813
Zero-point vibrational energy (Hartree): 0.125855
Internal energy at 0 K (Hartree): -433.989832
Internal energy at 298.15 K (Hartree): -433.981707
Enthalpy at 298.15 K (Hartree): -433.980763
Free energy at 298.15 K (Hartree): -434.023133
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1529.803563591
Atomization energy at 298.15 K (kcal/mol): -1538.925034415
Atomization enthalpy at 298.15 K (kcal/mol): -1547.814954418
Atomization free energy at 298.15 K (kcal/mol): -1420.577464524