Molecule SMILES: OCC1NC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.67576, 1.07874, 0.86895
Dipole moment mu (Debye): 4.1356
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1296.3273
Zero-point vibrational energy (Hartree): 0.110932
Internal energy at 0 K (Hartree): -453.923116
Internal energy at 298.15 K (Hartree): -453.913984
Enthalpy at 298.15 K (Hartree): -453.91304
Free energy at 298.15 K (Hartree): -453.957821
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1500.209611642
Atomization energy at 298.15 K (kcal/mol): -1507.810628159
Atomization enthalpy at 298.15 K (kcal/mol): -1516.107552157
Atomization free energy at 298.15 K (kcal/mol): -1398.602099344