Molecule SMILES: OCC1=COC=NC1=N
Rotational constants A, B, C (GHz): 2.68639, 1.50845, 0.97181
Dipole moment mu (Debye): 1.9236
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1131.9509
Zero-point vibrational energy (Hartree): 0.114052
Internal energy at 0 K (Hartree): -453.965701
Internal energy at 298.15 K (Hartree): -453.957783
Enthalpy at 298.15 K (Hartree): -453.956838
Free energy at 298.15 K (Hartree): -453.998547
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1526.9320824071
Atomization energy at 298.15 K (kcal/mol): -1535.29489485
Atomization enthalpy at 298.15 K (kcal/mol): -1543.5911913391
Atomization free energy at 298.15 K (kcal/mol): -1424.158030878