Molecule SMILES: OC1(CNC1C=O)C#N
Rotational constants A, B, C (GHz): 2.24065, 1.38975, 1.11497
Dipole moment mu (Debye): 4.2876
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1115.1229
Zero-point vibrational energy (Hartree): 0.110707
Internal energy at 0 K (Hartree): -453.92331
Internal energy at 298.15 K (Hartree): -453.91439
Enthalpy at 298.15 K (Hartree): -453.913445
Free energy at 298.15 K (Hartree): -453.957612
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1500.3313483881
Atomization energy at 298.15 K (kcal/mol): -1508.065396813
Atomization enthalpy at 298.15 K (kcal/mol): -1516.361693302
Atomization free energy at 298.15 K (kcal/mol): -1398.470949963