Molecule SMILES: N=C1NC(=CO1)N1CC1
Rotational constants A, B, C (GHz): 5.07166, 1.04772, 0.90778
Dipole moment mu (Debye): 4.248
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1248.1359
Zero-point vibrational energy (Hartree): 0.125312
Internal energy at 0 K (Hartree): -434.051133
Internal energy at 298.15 K (Hartree): -434.043238
Enthalpy at 298.15 K (Hartree): -434.042294
Free energy at 298.15 K (Hartree): -434.083874
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1568.2704928
Atomization energy at 298.15 K (kcal/mol): -1577.536290694
Atomization enthalpy at 298.15 K (kcal/mol): -1586.426210697
Atomization free energy at 298.15 K (kcal/mol): -1458.692988693