Molecule SMILES: c1nc(on1)C#CC#N
Rotational constants A, B, C (GHz): 10.16367, 0.69551, 0.65097
Dipole moment mu (Debye): 2.7704
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.3
LUMO energy (Hartree): -0.1121
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1530.3227
Zero-point vibrational energy (Hartree): 0.05523
Internal energy at 0 K (Hartree): -430.442218
Internal energy at 298.15 K (Hartree): -430.435242
Enthalpy at 298.15 K (Hartree): -430.434297
Free energy at 298.15 K (Hartree): -430.474594
Heat capacity at 298.15 K (cal/mol K): 23.939
Atomization energy at 0 K (kcal/mol): -1187.1987098071
Atomization energy at 298.15 K (kcal/mol): -1191.7098720081
Atomization enthalpy at 298.15 K (kcal/mol): -1197.041188472
Atomization free energy at 298.15 K (kcal/mol): -1117.505050231