Molecule SMILES: NC(C=O)=NCC1CN1
Rotational constants A, B, C (GHz): 4.59132, 0.84586, 0.73911
Dipole moment mu (Debye): 2.903
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1489.7466
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -435.246723
Internal energy at 298.15 K (Hartree): -435.237666
Enthalpy at 298.15 K (Hartree): -435.236722
Free energy at 298.15 K (Hartree): -435.281159
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1690.662358196
Atomization energy at 298.15 K (kcal/mol): -1700.97609612
Atomization enthalpy at 298.15 K (kcal/mol): -1711.052008133
Atomization free energy at 298.15 K (kcal/mol): -1568.777520072