Molecule SMILES: CCc1cn[nH]c1C#C
Rotational constants A, B, C (GHz): 1.88534, 1.71361, 0.95921
Dipole moment mu (Debye): 1.7448
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1222.05
Zero-point vibrational energy (Hartree): 0.136514
Internal energy at 0 K (Hartree): -380.870911
Internal energy at 298.15 K (Hartree): -380.86214
Enthalpy at 298.15 K (Hartree): -380.861196
Free energy at 298.15 K (Hartree): -380.905302
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1740.459589909
Atomization energy at 298.15 K (kcal/mol): -1750.0654976811
Atomization enthalpy at 298.15 K (kcal/mol): -1759.548413689
Atomization free energy at 298.15 K (kcal/mol): -1625.7961253571