Molecule SMILES: C#Cc1c(non1)N
Rotational constants A, B, C (GHz): 3.77858, 1.97487, 1.29828
Dipole moment mu (Debye): 4.6477
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 843.2663
Zero-point vibrational energy (Hartree): 0.07189
Internal energy at 0 K (Hartree): -393.506275
Internal energy at 298.15 K (Hartree): -393.499481
Enthalpy at 298.15 K (Hartree): -393.498537
Free energy at 298.15 K (Hartree): -393.537141
Heat capacity at 298.15 K (cal/mol K): 25.293
Atomization energy at 0 K (kcal/mol): -1130.900484854
Atomization energy at 298.15 K (kcal/mol): -1136.413778928
Atomization enthalpy at 298.15 K (kcal/mol): -1142.339346415
Atomization free energy at 298.15 K (kcal/mol): -1056.015443321