Molecule SMILES: NC1=C(OC(=N)O1)C#N
Rotational constants A, B, C (GHz): 3.03024, 1.37842, 0.94807
Dipole moment mu (Debye): 3.5464
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1118.4327
Zero-point vibrational energy (Hartree): 0.078077
Internal energy at 0 K (Hartree): -468.833177
Internal energy at 298.15 K (Hartree): -468.825478
Enthalpy at 298.15 K (Hartree): -468.824534
Free energy at 298.15 K (Hartree): -468.86555
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1295.510528261
Atomization energy at 298.15 K (kcal/mol): -1301.344479434
Atomization enthalpy at 298.15 K (kcal/mol): -1307.8624154171
Atomization free energy at 298.15 K (kcal/mol): -1212.188000714