Molecule SMILES: CC(=O)CNC(=N)C#N
Rotational constants A, B, C (GHz): 4.05587, 0.77423, 0.65537
Dipole moment mu (Debye): 4.5049
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1624.0507
Zero-point vibrational energy (Hartree): 0.122028
Internal energy at 0 K (Hartree): -434.103139
Internal energy at 298.15 K (Hartree): -434.093109
Enthalpy at 298.15 K (Hartree): -434.092164
Free energy at 298.15 K (Hartree): -434.140697
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1600.904725854
Atomization energy at 298.15 K (kcal/mol): -1608.830792033
Atomization enthalpy at 298.15 K (kcal/mol): -1617.720084527
Atomization free energy at 298.15 K (kcal/mol): -1494.3499326