Molecule SMILES: CC(C#N)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.80151, 1.11765, 0.82296
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1330.7532
Zero-point vibrational energy (Hartree): 0.123833
Internal energy at 0 K (Hartree): -434.115019
Internal energy at 298.15 K (Hartree): -434.105694
Enthalpy at 298.15 K (Hartree): -434.10475
Free energy at 298.15 K (Hartree): -434.150253
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1608.359532774
Atomization energy at 298.15 K (kcal/mol): -1616.7279927981
Atomization enthalpy at 298.15 K (kcal/mol): -1625.617912801
Atomization free energy at 298.15 K (kcal/mol): -1500.3464086041