Molecule SMILES: CN1C(=N)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.24436, 2.10768, 1.1849
Dipole moment mu (Debye): 1.7297
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 993.9122
Zero-point vibrational energy (Hartree): 0.113483
Internal energy at 0 K (Hartree): -453.967231
Internal energy at 298.15 K (Hartree): -453.959584
Enthalpy at 298.15 K (Hartree): -453.958639
Free energy at 298.15 K (Hartree): -453.999436
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1527.892171177
Atomization energy at 298.15 K (kcal/mol): -1536.425038559
Atomization enthalpy at 298.15 K (kcal/mol): -1544.721335048
Atomization free energy at 298.15 K (kcal/mol): -1424.715886379