Molecule SMILES: N=CNC(=O)OC=N
Rotational constants A, B, C (GHz): 8.26762, 1.00244, 0.89404
Dipole moment mu (Debye): 2.5372
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1201.7216
Zero-point vibrational energy (Hartree): 0.095362
Internal energy at 0 K (Hartree): -431.952583
Internal energy at 298.15 K (Hartree): -431.944496
Enthalpy at 298.15 K (Hartree): -431.943552
Free energy at 298.15 K (Hartree): -431.98599
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1273.944298949
Atomization energy at 298.15 K (kcal/mol): -1280.422701865
Atomization enthalpy at 298.15 K (kcal/mol): -1287.534261362
Atomization free energy at 298.15 K (kcal/mol): -1187.026772341