Molecule SMILES: CC#Cc1nc(no1)C
Rotational constants A, B, C (GHz): 6.79456, 0.75953, 0.68903
Dipole moment mu (Debye): 2.5119
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1615.9783
Zero-point vibrational energy (Hartree): 0.111326
Internal energy at 0 K (Hartree): -416.800655
Internal energy at 298.15 K (Hartree): -416.791691
Enthalpy at 298.15 K (Hartree): -416.790747
Free energy at 298.15 K (Hartree): -416.83741
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1560.0400847561
Atomization energy at 298.15 K (kcal/mol): -1567.7471502941
Atomization enthalpy at 298.15 K (kcal/mol): -1576.0440742921
Atomization free energy at 298.15 K (kcal/mol): -1459.97498958