Molecule SMILES: C#Cc1c(non1)C#N
Rotational constants A, B, C (GHz): 2.0024, 1.97497, 0.9943
Dipole moment mu (Debye): 2.7807
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1048.2768
Zero-point vibrational energy (Hartree): 0.053449
Internal energy at 0 K (Hartree): -430.393183
Internal energy at 298.15 K (Hartree): -430.386075
Enthalpy at 298.15 K (Hartree): -430.385131
Free energy at 298.15 K (Hartree): -430.425198
Heat capacity at 298.15 K (cal/mol K): 25.378
Atomization energy at 0 K (kcal/mol): -1156.428805992
Atomization energy at 298.15 K (kcal/mol): -1160.857137005
Atomization enthalpy at 298.15 K (kcal/mol): -1166.189080978
Atomization free energy at 298.15 K (kcal/mol): -1086.508615667