Molecule SMILES: CN=C1NCC(O1)C#N
Rotational constants A, B, C (GHz): 3.3372, 1.09945, 0.86938
Dipole moment mu (Debye): 3.0033
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1294.2442
Zero-point vibrational energy (Hartree): 0.125129
Internal energy at 0 K (Hartree): -434.086899
Internal energy at 298.15 K (Hartree): -434.078216
Enthalpy at 298.15 K (Hartree): -434.077272
Free energy at 298.15 K (Hartree): -434.121142
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1590.713979694
Atomization energy at 298.15 K (kcal/mol): -1599.485300496
Atomization enthalpy at 298.15 K (kcal/mol): -1608.375220499
Atomization free energy at 298.15 K (kcal/mol): -1482.078994105