Molecule SMILES: OCC1=NC2C(O)C2N1
Rotational constants A, B, C (GHz): 3.35264, 1.214, 1.16243
Dipole moment mu (Debye): 2.7041
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1111.7847
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -455.126405
Internal energy at 298.15 K (Hartree): -455.117879
Enthalpy at 298.15 K (Hartree): -455.116935
Free energy at 298.15 K (Hartree): -455.159796
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1627.432668829
Atomization energy at 298.15 K (kcal/mol): -1637.191061288
Atomization enthalpy at 298.15 K (kcal/mol): -1646.673977296
Atomization free energy at 298.15 K (kcal/mol): -1511.629647933