Molecule SMILES: NC(C=O)=NCC1CO1
Rotational constants A, B, C (GHz): 4.42928, 0.86547, 0.77263
Dipole moment mu (Debye): 3.3522
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1437.3102
Zero-point vibrational energy (Hartree): 0.135214
Internal energy at 0 K (Hartree): -455.134037
Internal energy at 298.15 K (Hartree): -455.125169
Enthalpy at 298.15 K (Hartree): -455.124225
Free energy at 298.15 K (Hartree): -455.168146
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1632.221817517
Atomization energy at 298.15 K (kcal/mol): -1641.765601898
Atomization enthalpy at 298.15 K (kcal/mol): -1651.248517906
Atomization free energy at 298.15 K (kcal/mol): -1516.869348083