Molecule SMILES: CN=CNc1cnco1
Rotational constants A, B, C (GHz): 4.14999, 0.93899, 0.87428
Dipole moment mu (Debye): 3.2309
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1358.985
Zero-point vibrational energy (Hartree): 0.124734
Internal energy at 0 K (Hartree): -434.087723
Internal energy at 298.15 K (Hartree): -434.079136
Enthalpy at 298.15 K (Hartree): -434.078192
Free energy at 298.15 K (Hartree): -434.12242
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1591.23104711
Atomization energy at 298.15 K (kcal/mol): -1600.062608776
Atomization enthalpy at 298.15 K (kcal/mol): -1608.952528779
Atomization free energy at 298.15 K (kcal/mol): -1482.880950607