Molecule SMILES: O=C(C#CC#N)C1CN1
Rotational constants A, B, C (GHz): 5.65936, 0.66234, 0.61797
Dipole moment mu (Debye): 2.8904
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.1138
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1682.2562
Zero-point vibrational energy (Hartree): 0.088989
Internal energy at 0 K (Hartree): -415.572482
Internal energy at 298.15 K (Hartree): -415.564098
Enthalpy at 298.15 K (Hartree): -415.563154
Free energy at 298.15 K (Hartree): -415.606702
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1417.202093613
Atomization energy at 298.15 K (kcal/mol): -1423.4960088831
Atomization enthalpy at 298.15 K (kcal/mol): -1430.606940871
Atomization free energy at 298.15 K (kcal/mol): -1328.917224894