Molecule SMILES: CCc1nc(co1)C#C
Rotational constants A, B, C (GHz): 5.39988, 0.89429, 0.81187
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1410.1274
Zero-point vibrational energy (Hartree): 0.123596
Internal energy at 0 K (Hartree): -400.760199
Internal energy at 298.15 K (Hartree): -400.751648
Enthalpy at 298.15 K (Hartree): -400.750704
Free energy at 298.15 K (Hartree): -400.794089
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1683.257751996
Atomization energy at 298.15 K (kcal/mol): -1692.113159004
Atomization enthalpy at 298.15 K (kcal/mol): -1701.003079007
Atomization free energy at 298.15 K (kcal/mol): -1575.017469568