Molecule SMILES: NC(C#N)C1NC1CO
Rotational constants A, B, C (GHz): 2.62641, 0.96562, 0.78504
Dipole moment mu (Debye): 3.2665
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1447.0289
Zero-point vibrational energy (Hartree): 0.147535
Internal energy at 0 K (Hartree): -435.229009
Internal energy at 298.15 K (Hartree): -435.219174
Enthalpy at 298.15 K (Hartree): -435.218229
Free energy at 298.15 K (Hartree): -435.264688
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1679.54666377
Atomization energy at 298.15 K (kcal/mol): -1689.372199692
Atomization enthalpy at 298.15 K (kcal/mol): -1699.447484196
Atomization free energy at 298.15 K (kcal/mol): -1558.441819333