Molecule SMILES: O=CC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 3.43952, 1.67627, 1.34287
Dipole moment mu (Debye): 0.8576
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 932.2658
Zero-point vibrational energy (Hartree): 0.130827
Internal energy at 0 K (Hartree): -379.867856
Internal energy at 298.15 K (Hartree): -379.860303
Enthalpy at 298.15 K (Hartree): -379.859359
Free energy at 298.15 K (Hartree): -379.899945
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1505.714748099
Atomization energy at 298.15 K (kcal/mol): -1515.195154071
Atomization enthalpy at 298.15 K (kcal/mol): -1524.085701583
Atomization free energy at 298.15 K (kcal/mol): -1398.4778525621