Molecule SMILES: Cc1c([nH]c(n1)C)C#C
Rotational constants A, B, C (GHz): 2.87106, 1.28119, 0.89573
Dipole moment mu (Debye): 2.7003
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1283.4287
Zero-point vibrational energy (Hartree): 0.134877
Internal energy at 0 K (Hartree): -380.903208
Internal energy at 298.15 K (Hartree): -380.893818
Enthalpy at 298.15 K (Hartree): -380.892874
Free energy at 298.15 K (Hartree): -380.937744
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1760.726248082
Atomization energy at 298.15 K (kcal/mol): -1769.9437277831
Atomization enthalpy at 298.15 K (kcal/mol): -1779.426643791
Atomization free energy at 298.15 K (kcal/mol): -1646.1537723351