Molecule SMILES: CC(N)(C#N)C(N)CO
Rotational constants A, B, C (GHz): 2.47516, 1.10894, 0.95956
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1306.3613
Zero-point vibrational energy (Hartree): 0.170376
Internal energy at 0 K (Hartree): -436.463341
Internal energy at 298.15 K (Hartree): -436.452823
Enthalpy at 298.15 K (Hartree): -436.451879
Free energy at 298.15 K (Hartree): -436.498382
Heat capacity at 298.15 K (cal/mol K): 38.95
Atomization energy at 0 K (kcal/mol): -1826.249482844
Atomization energy at 298.15 K (kcal/mol): -1837.4235356071
Atomization enthalpy at 298.15 K (kcal/mol): -1848.68543963
Atomization free energy at 298.15 K (kcal/mol): -1691.373325893