Molecule SMILES: CC(=O)C(=NCC#N)N
Rotational constants A, B, C (GHz): 3.49854, 0.95994, 0.82047
Dipole moment mu (Debye): 2.4456
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1369.1422
Zero-point vibrational energy (Hartree): 0.122498
Internal energy at 0 K (Hartree): -434.106202
Internal energy at 298.15 K (Hartree): -434.096487
Enthalpy at 298.15 K (Hartree): -434.095543
Free energy at 298.15 K (Hartree): -434.14167
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1602.826785921
Atomization energy at 298.15 K (kcal/mol): -1610.950517435
Atomization enthalpy at 298.15 K (kcal/mol): -1619.840437438
Atomization free energy at 298.15 K (kcal/mol): -1494.960498857