Molecule SMILES: CC(N)C(NC=O)C#N
Rotational constants A, B, C (GHz): 1.87172, 1.37868, 0.90761
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1299.3985
Zero-point vibrational energy (Hartree): 0.146668
Internal energy at 0 K (Hartree): -435.296048
Internal energy at 298.15 K (Hartree): -435.285813
Enthalpy at 298.15 K (Hartree): -435.284868
Free energy at 298.15 K (Hartree): -435.331981
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -1721.614239621
Atomization energy at 298.15 K (kcal/mol): -1731.1887719431
Atomization enthalpy at 298.15 K (kcal/mol): -1741.264056447
Atomization free energy at 298.15 K (kcal/mol): -1600.66878247