Molecule SMILES: C#CC1OCC1C#N
Rotational constants A, B, C (GHz): 2.54909, 2.23272, 1.32996
Dipole moment mu (Debye): 2.4913
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 882.1625
Zero-point vibrational energy (Hartree): 0.094581
Internal energy at 0 K (Hartree): -361.410349
Internal energy at 298.15 K (Hartree): -361.402816
Enthalpy at 298.15 K (Hartree): -361.401872
Free energy at 298.15 K (Hartree): -361.44289
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1367.9143992081
Atomization energy at 298.15 K (kcal/mol): -1374.742324637
Atomization enthalpy at 298.15 K (kcal/mol): -1381.853884134
Atomization free energy at 298.15 K (kcal/mol): -1281.325687316