Molecule SMILES: CN=CN1C=CCC1=O
Rotational constants A, B, C (GHz): 3.48816, 1.08798, 0.83788
Dipole moment mu (Debye): 1.739
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1355.2838
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -418.057917
Internal energy at 298.15 K (Hartree): -418.049517
Enthalpy at 298.15 K (Hartree): -418.048573
Free energy at 298.15 K (Hartree): -418.091165
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1721.1316852
Atomization energy at 298.15 K (kcal/mol): -1730.969771302
Atomization enthalpy at 298.15 K (kcal/mol): -1740.45268731
Atomization free energy at 298.15 K (kcal/mol): -1605.494954189