Molecule SMILES: CCC(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 4.63381, 0.84015, 0.71739
Dipole moment mu (Debye): 2.0576
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1559.54
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -435.305807
Internal energy at 298.15 K (Hartree): -435.296098
Enthalpy at 298.15 K (Hartree): -435.295154
Free energy at 298.15 K (Hartree): -435.341307
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1727.7380999521
Atomization energy at 298.15 K (kcal/mol): -1737.642702008
Atomization enthalpy at 298.15 K (kcal/mol): -1747.7186140211
Atomization free energy at 298.15 K (kcal/mol): -1606.520931404