Molecule SMILES: OCC1=CN=CC(=N)N1
Rotational constants A, B, C (GHz): 3.63231, 1.14182, 0.87872
Dipole moment mu (Debye): 1.9799
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1254.9958
Zero-point vibrational energy (Hartree): 0.126482
Internal energy at 0 K (Hartree): -434.090666
Internal energy at 298.15 K (Hartree): -434.08269
Enthalpy at 298.15 K (Hartree): -434.081746
Free energy at 298.15 K (Hartree): -434.123512
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1593.077806097
Atomization energy at 298.15 K (kcal/mol): -1602.2927757621
Atomization enthalpy at 298.15 K (kcal/mol): -1611.182695765
Atomization free energy at 298.15 K (kcal/mol): -1483.5661904351