Molecule SMILES: OC1C2NC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.0353, 1.69534, 1.23425
Dipole moment mu (Debye): 4.1576
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1034.2585
Zero-point vibrational energy (Hartree): 0.113082
Internal energy at 0 K (Hartree): -453.877862
Internal energy at 298.15 K (Hartree): -453.87009
Enthalpy at 298.15 K (Hartree): -453.869146
Free energy at 298.15 K (Hartree): -453.910065
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1471.812319356
Atomization energy at 298.15 K (kcal/mol): -1480.266748113
Atomization enthalpy at 298.15 K (kcal/mol): -1488.563672111
Atomization free energy at 298.15 K (kcal/mol): -1368.63477954