Molecule SMILES: Cc1cn(c(n1)C#C)C
Rotational constants A, B, C (GHz): 3.11492, 1.27619, 0.91566
Dipole moment mu (Debye): 3.5357
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1261.535
Zero-point vibrational energy (Hartree): 0.135119
Internal energy at 0 K (Hartree): -380.887861
Internal energy at 298.15 K (Hartree): -380.878642
Enthalpy at 298.15 K (Hartree): -380.877698
Free energy at 298.15 K (Hartree): -380.922166
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1751.095867459
Atomization energy at 298.15 K (kcal/mol): -1760.4206511991
Atomization enthalpy at 298.15 K (kcal/mol): -1769.903567207
Atomization free energy at 298.15 K (kcal/mol): -1636.378437133