Molecule SMILES: CC(=O)C(=N)NCC#N
Rotational constants A, B, C (GHz): 3.4675, 0.8853, 0.80884
Dipole moment mu (Debye): 3.1694
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1424.7961
Zero-point vibrational energy (Hartree): 0.122709
Internal energy at 0 K (Hartree): -434.100536
Internal energy at 298.15 K (Hartree): -434.090818
Enthalpy at 298.15 K (Hartree): -434.089874
Free energy at 298.15 K (Hartree): -434.136724
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1599.271319927
Atomization energy at 298.15 K (kcal/mol): -1607.393168914
Atomization enthalpy at 298.15 K (kcal/mol): -1616.283088917
Atomization free energy at 298.15 K (kcal/mol): -1491.856839343