Molecule SMILES: C1C(=NCCO)NC=N1
Rotational constants A, B, C (GHz): 5.34161, 0.7749, 0.69931
Dipole moment mu (Debye): 3.5791
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1571.5776
Zero-point vibrational energy (Hartree): 0.148568
Internal energy at 0 K (Hartree): -435.280554
Internal energy at 298.15 K (Hartree): -435.271716
Enthalpy at 298.15 K (Hartree): -435.270772
Free energy at 298.15 K (Hartree): -435.315258
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1711.891615175
Atomization energy at 298.15 K (kcal/mol): -1722.3427775701
Atomization enthalpy at 298.15 K (kcal/mol): -1732.418689583
Atomization free energy at 298.15 K (kcal/mol): -1590.174949463