Molecule SMILES: Cc1[nH]c(cn1)C#C
Rotational constants A, B, C (GHz): 6.52468, 1.32329, 1.10777
Dipole moment mu (Debye): 3.1128
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1026.7743
Zero-point vibrational energy (Hartree): 0.107596
Internal energy at 0 K (Hartree): -341.605347
Internal energy at 298.15 K (Hartree): -341.597805
Enthalpy at 298.15 K (Hartree): -341.59686
Free energy at 298.15 K (Hartree): -341.637245
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1478.006460695
Atomization energy at 298.15 K (kcal/mol): -1485.717291287
Atomization enthalpy at 298.15 K (kcal/mol): -1493.42121928
Atomization free energy at 298.15 K (kcal/mol): -1384.276696383