Molecule SMILES: Cc1ncc(o1)C#C
Rotational constants A, B, C (GHz): 6.36973, 1.38085, 1.1429
Dipole moment mu (Debye): 1.0856
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 990.0043
Zero-point vibrational energy (Hartree): 0.094983
Internal energy at 0 K (Hartree): -361.474479
Internal energy at 298.15 K (Hartree): -361.467204
Enthalpy at 298.15 K (Hartree): -361.46626
Free energy at 298.15 K (Hartree): -361.506129
Heat capacity at 298.15 K (cal/mol K): 26.244
Atomization energy at 0 K (kcal/mol): -1408.156551378
Atomization energy at 298.15 K (kcal/mol): -1415.146374129
Atomization enthalpy at 298.15 K (kcal/mol): -1422.257933626
Atomization free energy at 298.15 K (kcal/mol): -1321.008728967