Molecule SMILES: N=C1OCC2CN=CN12
Rotational constants A, B, C (GHz): 3.14497, 1.72786, 1.2051
Dipole moment mu (Debye): 3.3513
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 985.3888
Zero-point vibrational energy (Hartree): 0.128273
Internal energy at 0 K (Hartree): -434.094287
Internal energy at 298.15 K (Hartree): -434.087399
Enthalpy at 298.15 K (Hartree): -434.086455
Free energy at 298.15 K (Hartree): -434.126002
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1595.3500161861
Atomization energy at 298.15 K (kcal/mol): -1605.2477156431
Atomization enthalpy at 298.15 K (kcal/mol): -1614.137635646
Atomization free energy at 298.15 K (kcal/mol): -1485.1286878451