Molecule SMILES: O=C1CN2CC12C#N
Rotational constants A, B, C (GHz): 3.33819, 2.05992, 1.45639
Dipole moment mu (Debye): 4.7836
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 815.2138
Zero-point vibrational energy (Hartree): 0.083814
Internal energy at 0 K (Hartree): -377.497089
Internal energy at 298.15 K (Hartree): -377.490513
Enthalpy at 298.15 K (Hartree): -377.489568
Free energy at 298.15 K (Hartree): -377.527986
Heat capacity at 298.15 K (cal/mol K): 24.1
Atomization energy at 0 K (kcal/mol): -1273.740358524
Atomization energy at 298.15 K (kcal/mol): -1280.2796298131
Atomization enthalpy at 298.15 K (kcal/mol): -1286.797565796
Atomization free energy at 298.15 K (kcal/mol): -1192.497395803