Molecule SMILES: CN1C2C1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.27508, 1.8969, 1.34632
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 963.3005
Zero-point vibrational energy (Hartree): 0.113186
Internal energy at 0 K (Hartree): -453.959039
Internal energy at 298.15 K (Hartree): -453.951548
Enthalpy at 298.15 K (Hartree): -453.950604
Free energy at 298.15 K (Hartree): -453.991082
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1522.7516174491
Atomization energy at 298.15 K (kcal/mol): -1531.382376235
Atomization enthalpy at 298.15 K (kcal/mol): -1539.679300233
Atomization free energy at 298.15 K (kcal/mol): -1419.473676193