Molecule SMILES: OC1C2NC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.72066, 1.29831, 1.08338
Dipole moment mu (Debye): 1.413
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1064.5202
Zero-point vibrational energy (Hartree): 0.112603
Internal energy at 0 K (Hartree): -453.872761
Internal energy at 298.15 K (Hartree): -453.865039
Enthalpy at 298.15 K (Hartree): -453.864095
Free energy at 298.15 K (Hartree): -453.90471
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1468.6113959471
Atomization energy at 298.15 K (kcal/mol): -1477.097200154
Atomization enthalpy at 298.15 K (kcal/mol): -1485.394124152
Atomization free energy at 298.15 K (kcal/mol): -1365.2744688451