Molecule SMILES: CCc1c[nH]nc1C#C
Rotational constants A, B, C (GHz): 1.94907, 1.75014, 0.98736
Dipole moment mu (Debye): 2.6893
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1192.4076
Zero-point vibrational energy (Hartree): 0.136464
Internal energy at 0 K (Hartree): -380.868875
Internal energy at 298.15 K (Hartree): -380.860182
Enthalpy at 298.15 K (Hartree): -380.859238
Free energy at 298.15 K (Hartree): -380.902642
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1739.181981585
Atomization energy at 298.15 K (kcal/mol): -1748.8368350591
Atomization enthalpy at 298.15 K (kcal/mol): -1758.319751067
Atomization free energy at 298.15 K (kcal/mol): -1624.1269514171