Molecule SMILES: O=CC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.3183, 1.28121, 0.98874
Dipole moment mu (Debye): 3.2499
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1154.0109
Zero-point vibrational energy (Hartree): 0.075897
Internal energy at 0 K (Hartree): -431.651057
Internal energy at 298.15 K (Hartree): -431.642698
Enthalpy at 298.15 K (Hartree): -431.641754
Free energy at 298.15 K (Hartree): -431.684738
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1317.904441944
Atomization energy at 298.15 K (kcal/mol): -1323.324864686
Atomization enthalpy at 298.15 K (kcal/mol): -1329.842800669
Atomization free energy at 298.15 K (kcal/mol): -1235.658719841