Molecule SMILES: O=CC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.26606, 1.66671, 1.23922
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1006.2539
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -432.887798
Internal energy at 298.15 K (Hartree): -432.879863
Enthalpy at 298.15 K (Hartree): -432.878918
Free energy at 298.15 K (Hartree): -432.920736
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1466.118930199
Atomization energy at 298.15 K (kcal/mol): -1473.582522245
Atomization enthalpy at 298.15 K (kcal/mol): -1481.285822729
Atomization free energy at 298.15 K (kcal/mol): -1370.036007137