Molecule SMILES: Cn1c(ccn1)CC#C
Rotational constants A, B, C (GHz): 3.10434, 1.25601, 1.01347
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1184.2393
Zero-point vibrational energy (Hartree): 0.136063
Internal energy at 0 K (Hartree): -380.858667
Internal energy at 298.15 K (Hartree): -380.84988
Enthalpy at 298.15 K (Hartree): -380.848935
Free energy at 298.15 K (Hartree): -380.892822
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1732.776369713
Atomization energy at 298.15 K (kcal/mol): -1742.372237341
Atomization enthalpy at 298.15 K (kcal/mol): -1751.85452584
Atomization free energy at 298.15 K (kcal/mol): -1617.964813037