Molecule SMILES: OCC1=NC=CC(=N)N1
Rotational constants A, B, C (GHz): 3.78588, 1.1646, 0.8956
Dipole moment mu (Debye): 1.2571
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1233.812
Zero-point vibrational energy (Hartree): 0.126837
Internal energy at 0 K (Hartree): -434.11149
Internal energy at 298.15 K (Hartree): -434.103637
Enthalpy at 298.15 K (Hartree): -434.102692
Free energy at 298.15 K (Hartree): -434.144341
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1606.145053513
Atomization energy at 298.15 K (kcal/mol): -1615.4372067851
Atomization enthalpy at 298.15 K (kcal/mol): -1624.326499279
Atomization free energy at 298.15 K (kcal/mol): -1496.636575396