Molecule SMILES: C1OC2C1N1N=CN=C21
Rotational constants A, B, C (GHz): 4.25332, 1.60623, 1.37765
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 895.9052
Zero-point vibrational energy (Hartree): 0.104407
Internal energy at 0 K (Hartree): -432.812564
Internal energy at 298.15 K (Hartree): -432.806514
Enthalpy at 298.15 K (Hartree): -432.805569
Free energy at 298.15 K (Hartree): -432.843294
Heat capacity at 298.15 K (cal/mol K): 23.103
Atomization energy at 0 K (kcal/mol): -1418.908918093
Atomization energy at 298.15 K (kcal/mol): -1427.555364604
Atomization enthalpy at 298.15 K (kcal/mol): -1435.258665088
Atomization free energy at 298.15 K (kcal/mol): -1321.4404551591