Molecule SMILES: O=CN1CC1C#CC#N
Rotational constants A, B, C (GHz): 3.48931, 0.803, 0.69437
Dipole moment mu (Debye): 4.423
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1514.0707
Zero-point vibrational energy (Hartree): 0.088356
Internal energy at 0 K (Hartree): -415.578427
Internal energy at 298.15 K (Hartree): -415.570032
Enthalpy at 298.15 K (Hartree): -415.569088
Free energy at 298.15 K (Hartree): -415.612634
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1420.932634618
Atomization energy at 298.15 K (kcal/mol): -1427.2196472891
Atomization enthalpy at 298.15 K (kcal/mol): -1434.330579277
Atomization free energy at 298.15 K (kcal/mol): -1332.639608282