Molecule SMILES: CC#Cc1nc(on1)N
Rotational constants A, B, C (GHz): 6.82191, 0.76368, 0.69003
Dipole moment mu (Debye): 2.3175
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1574.6398
Zero-point vibrational energy (Hartree): 0.100699
Internal energy at 0 K (Hartree): -432.854675
Internal energy at 298.15 K (Hartree): -432.84599
Enthalpy at 298.15 K (Hartree): -432.845046
Free energy at 298.15 K (Hartree): -432.890307
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1445.333949592
Atomization energy at 298.15 K (kcal/mol): -1452.326909888
Atomization enthalpy at 298.15 K (kcal/mol): -1460.0308378811
Atomization free energy at 298.15 K (kcal/mol): -1350.9415357761