Molecule SMILES: C1C2OC1C1=C2NC=N1
Rotational constants A, B, C (GHz): 4.25934, 1.59103, 1.38706
Dipole moment mu (Debye): 3.88
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 908.6453
Zero-point vibrational energy (Hartree): 0.116508
Internal energy at 0 K (Hartree): -416.767728
Internal energy at 298.15 K (Hartree): -416.761622
Enthalpy at 298.15 K (Hartree): -416.760677
Free energy at 298.15 K (Hartree): -416.798499
Heat capacity at 298.15 K (cal/mol K): 24.653
Atomization energy at 0 K (kcal/mol): -1539.378095913
Atomization energy at 298.15 K (kcal/mol): -1548.878582173
Atomization enthalpy at 298.15 K (kcal/mol): -1557.174878662
Atomization free energy at 298.15 K (kcal/mol): -1435.5579868811