Molecule SMILES: CN=CN(CC#N)C=O
Rotational constants A, B, C (GHz): 1.91613, 1.17824, 0.77708
Dipole moment mu (Debye): 3.5761
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1436.0902
Zero-point vibrational energy (Hartree): 0.122701
Internal energy at 0 K (Hartree): -434.096103
Internal energy at 298.15 K (Hartree): -434.086457
Enthalpy at 298.15 K (Hartree): -434.085513
Free energy at 298.15 K (Hartree): -434.131987
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1596.48957253
Atomization energy at 298.15 K (kcal/mol): -1604.656602165
Atomization enthalpy at 298.15 K (kcal/mol): -1613.546522168
Atomization free energy at 298.15 K (kcal/mol): -1488.88432921