Molecule SMILES: N=C1NC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.33487, 1.37399, 1.12176
Dipole moment mu (Debye): 3.7185
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1043.2868
Zero-point vibrational energy (Hartree): 0.102303
Internal energy at 0 K (Hartree): -432.860419
Internal energy at 298.15 K (Hartree): -432.85297
Enthalpy at 298.15 K (Hartree): -432.852026
Free energy at 298.15 K (Hartree): -432.89264
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1448.938361288
Atomization energy at 298.15 K (kcal/mol): -1456.706922708
Atomization enthalpy at 298.15 K (kcal/mol): -1464.410850701
Atomization free energy at 298.15 K (kcal/mol): -1352.405514273