Molecule SMILES: Cc1ccnn1CC#C
Rotational constants A, B, C (GHz): 2.91418, 1.31421, 1.03679
Dipole moment mu (Debye): 2.4348
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1171.0024
Zero-point vibrational energy (Hartree): 0.135905
Internal energy at 0 K (Hartree): -380.858688
Internal energy at 298.15 K (Hartree): -380.849982
Enthalpy at 298.15 K (Hartree): -380.849038
Free energy at 298.15 K (Hartree): -380.892615
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1732.789547402
Atomization energy at 298.15 K (kcal/mol): -1742.4362432591
Atomization enthalpy at 298.15 K (kcal/mol): -1751.919159267
Atomization free energy at 298.15 K (kcal/mol): -1617.834918674