Molecule SMILES: CCc1nc(on1)C#N
Rotational constants A, B, C (GHz): 4.55383, 0.97014, 0.8375
Dipole moment mu (Debye): 3.4985
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1324.6747
Zero-point vibrational energy (Hartree): 0.101156
Internal energy at 0 K (Hartree): -432.881302
Internal energy at 298.15 K (Hartree): -432.873274
Enthalpy at 298.15 K (Hartree): -432.87233
Free energy at 298.15 K (Hartree): -432.914784
Heat capacity at 298.15 K (cal/mol K): 28.064
Atomization energy at 0 K (kcal/mol): -1462.042631735
Atomization energy at 298.15 K (kcal/mol): -1469.447865444
Atomization enthalpy at 298.15 K (kcal/mol): -1477.151793437
Atomization free energy at 298.15 K (kcal/mol): -1366.301073569