Molecule SMILES: OCC1=CNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.77809, 1.01264, 0.84573
Dipole moment mu (Debye): 1.5257
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1301.4168
Zero-point vibrational energy (Hartree): 0.126558
Internal energy at 0 K (Hartree): -434.091363
Internal energy at 298.15 K (Hartree): -434.083388
Enthalpy at 298.15 K (Hartree): -434.082444
Free energy at 298.15 K (Hartree): -434.124229
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1593.51517987
Atomization energy at 298.15 K (kcal/mol): -1602.730777044
Atomization enthalpy at 298.15 K (kcal/mol): -1611.620697047
Atomization free energy at 298.15 K (kcal/mol): -1484.0161143881