Molecule SMILES: O=C(C#N)C1CC1C#N
Rotational constants A, B, C (GHz): 2.99572, 1.1246, 0.98852
Dipole moment mu (Debye): 5.6116
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.3101
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1175.1657
Zero-point vibrational energy (Hartree): 0.088441
Internal energy at 0 K (Hartree): -415.623059
Internal energy at 298.15 K (Hartree): -415.614737
Enthalpy at 298.15 K (Hartree): -415.613793
Free energy at 298.15 K (Hartree): -415.657008
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1448.9396163061
Atomization energy at 298.15 K (kcal/mol): -1455.272437134
Atomization enthalpy at 298.15 K (kcal/mol): -1462.383369122
Atomization free energy at 298.15 K (kcal/mol): -1360.4846926481