Molecule SMILES: C#CCc1c(cno1)N
Rotational constants A, B, C (GHz): 3.27771, 1.27041, 0.95431
Dipole moment mu (Debye): 3.5094
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1168.2272
Zero-point vibrational energy (Hartree): 0.112234
Internal energy at 0 K (Hartree): -416.760861
Internal energy at 298.15 K (Hartree): -416.752485
Enthalpy at 298.15 K (Hartree): -416.75154
Free energy at 298.15 K (Hartree): -416.794279
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1535.06899161
Atomization energy at 298.15 K (kcal/mol): -1543.14503244
Atomization enthalpy at 298.15 K (kcal/mol): -1551.441328929
Atomization free energy at 298.15 K (kcal/mol): -1432.9098989011